Vibrational Frequencies calculated at CCSD(T)/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 |
3145 |
2966 |
|
|
|
|
| 2 |
Ag |
1667 |
1572 |
|
|
|
|
| 3 |
Ag |
1341 |
1265 |
|
|
|
|
| 4 |
Au |
991 |
935 |
|
|
|
|
| 5 |
B1u |
3123 |
2946 |
|
|
|
|
| 6 |
B1u |
1454 |
1371 |
|
|
|
|
| 7 |
B2g |
738 |
696 |
|
|
|
|
| 8 |
B2u |
3239 |
3055 |
|
|
|
|
| 9 |
B2u |
786 |
741 |
|
|
|
|
| 10 |
B3g |
3196 |
3014 |
|
|
|
|
| 11 |
B3g |
1181 |
1114 |
|
|
|
|
| 12 |
B3u |
899 |
848 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10879.9 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 10260.8 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.