Vibrational Frequencies calculated at QCISD/Sadlej_pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3107 |
3107 |
6.08 |
|
|
|
| 2 |
A1 |
1450 |
1450 |
0.04 |
|
|
|
| 3 |
A1 |
722 |
722 |
11.57 |
|
|
|
| 4 |
A1 |
285 |
285 |
0.52 |
|
|
|
| 5 |
A2 |
1174 |
1174 |
0.00 |
|
|
|
| 6 |
B1 |
3197 |
3197 |
0.10 |
|
|
|
| 7 |
B1 |
896 |
896 |
0.66 |
|
|
|
| 8 |
B2 |
1280 |
1280 |
45.57 |
|
|
|
| 9 |
B2 |
785 |
785 |
122.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6447.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6447.5 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.