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Symmetrie: D6h
RC-C = 1.397 Å, RC-H = 1.084 Å
Standardentropie S (298.15 K) = 269.30 Jmol-1K-1
Bildungsenthalpie DfH (0 K) = 24.0 kcal/mol
Ionisierungsenergie: 9.244 eV
Normalschwingungen:
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Punktgruppe |
Wellenzahl /cm-1 |
Typ |
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n1 |
A1g |
3062 |
C-H stretch |
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n2 |
A1g |
992 |
Ring stretch |
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n3 |
A2g |
1326 |
C-H bend |
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n4 |
A2u |
673 |
C-H bend |
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n5 |
B1u |
3068 |
C-H stretch |
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n6 |
B1u |
1010 |
Ring deform. |
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n7 |
B2g |
995 |
C-H bend |
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n8 |
B2g |
703 |
Ring deform. |
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n9 |
B2u |
1310 |
Ring stretch |
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n10 |
B2u |
1150 |
C-H bend |
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n11 |
E1g |
849 |
C-H bend |
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n12 |
E1u |
3063 |
C-H stretch |
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n13 |
E1u |
1486 |
Ring deform. |
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n14 |
E1u |
1038 |
C-H bend |
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n15 |
E2g |
3047 |
C-H stretch |
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n16 |
E2g |
1596 |
Ring stretch |
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n17 |
E2g |
1178 |
C-H bend |
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n18 |
E2g |
606 |
Ring deform. |
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n19 |
E2u |
975 |
C-H bend |
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n20 |
E2u |
410 |
Ring deform. |
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Übergang |
Energie /eV |
Wellenlänge /nm |
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B2u (p → p*) |
4.9 |
253 |
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B1u (p → p*) |
6.2 |
200 |
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E1g (p → 3s) |
6.33 |
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A2u (p → 3p) |
6.93 |
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E2u (p → p*) |
6.95 |
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E1u (p → p*) |
7.0 |
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Methode |
ground state |
first excited |
transition |
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energy/h |
RC-C |
energy/H |
RC-C |
eV |
nm |
f |
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6-31G |
-230.624478 |
1.388 |
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MCSCF, DOC=3, VO=6, FORS |
-230.674922 |
1.384 |
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DOC=16, VO=16, IEXCIT=2 |
-230.97284 |
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-230.47559 |
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6-311G |
-230.663035 |
1.3878 |
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| 6-311G d2 | -230.751865 |
1.3812 CH1.07429 |
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| 6-311G d3 (204 basis) | -230.753691 |
1.3833 CH1.075 |
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6-311G, full cis (96 basis), trudge (32.3 min) |
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-230.43214 |
1.416 |
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6-31G, CI, 6 |
-230.779653 |
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-230.50723 |
1.3975 |
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6-311G sp, full cis (120 basis), trudge (100.6 min) |
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-230.438752 |
1.4154 |
7.05 (2.4 min) |
176 |
0.000 |
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6-311G d1 (132 basis), full cis trudge (45.9 min) |
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-230.518273 |
1.4128 CH: 1.067 |
6.23 (3.6 min) |
199.1 |
0.000 |
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6-311G f1 (156 basis) full cis, trudge (97.5 min) |
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-230.452133 |
1.4062 CH: 1.0638 |
6.39 (7.4 min) |
194.2 |
0.000 |
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6-311G d2 (168 basis) full cis |
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6.20 (10.2 min) |
200 |
0.000 |