Vibrational Frequencies calculated at QCISD(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 |
3092 |
2949 |
|
|
|
|
| 2 |
Ag |
1624 |
1548 |
|
|
|
|
| 3 |
Ag |
1328 |
1267 |
|
|
|
|
| 4 |
Au |
967 |
922 |
|
|
|
|
| 5 |
B1u |
3064 |
2922 |
|
|
|
|
| 6 |
B1u |
1463 |
1395 |
|
|
|
|
| 7 |
B2g |
728 |
694 |
|
|
|
|
| 8 |
B2u |
3188 |
3041 |
|
|
|
|
| 9 |
B2u |
795 |
758 |
|
|
|
|
| 10 |
B3g |
3144 |
2998 |
|
|
|
|
| 11 |
B3g |
1190 |
1135 |
|
|
|
|
| 12 |
B3u |
894 |
853 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10738.6 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10241.4 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.