Vibrational Frequencies calculated at CCSD/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 |
3163 |
2983 |
0.00 |
|
|
|
| 2 |
Ag |
1692 |
1595 |
0.00 |
|
|
|
| 3 |
Ag |
1355 |
1278 |
0.00 |
|
|
|
| 4 |
Au |
1007 |
949 |
0.00 |
|
|
|
| 5 |
B1u |
3140 |
2961 |
30.46 |
|
|
|
| 6 |
B1u |
1463 |
1379 |
6.40 |
|
|
|
| 7 |
B2g |
778 |
733 |
0.00 |
|
|
|
| 8 |
B2u |
3254 |
3069 |
62.74 |
|
|
|
| 9 |
B2u |
794 |
749 |
0.74 |
|
|
|
| 10 |
B3g |
3211 |
3029 |
0.00 |
|
|
|
| 11 |
B3g |
1190 |
1122 |
0.00 |
|
|
|
| 12 |
B3u |
919 |
866 |
134.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10982.4 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 10357.5 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.