Vibrational Frequencies calculated at QCISD/CEP-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
3161 |
3015 |
0.00 |
|
|
|
| 2 |
Ag |
1688 |
1610 |
0.00 |
|
|
|
| 3 |
Ag |
1354 |
1291 |
0.00 |
|
|
|
| 4 |
Au |
1006 |
959 |
0.00 |
|
|
|
| 5 |
B1u |
3138 |
2993 |
29.83 |
|
|
|
| 6 |
B1u |
1462 |
1394 |
6.30 |
|
|
|
| 7 |
B2g |
776 |
740 |
0.00 |
|
|
|
| 8 |
B2u |
3253 |
3102 |
64.12 |
|
|
|
| 9 |
B2u |
794 |
757 |
0.73 |
|
|
|
| 10 |
B3g |
3210 |
3061 |
0.00 |
|
|
|
| 11 |
B3g |
1189 |
1134 |
0.00 |
|
|
|
| 12 |
B3u |
918 |
875 |
133.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10973.5 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10465.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.