Vibrational Frequencies calculated at CCSD/TZVP
| 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 |
3174 |
3029 |
11.40 |
|
|
|
| 2 |
A1 |
1493 |
1425 |
0.68 |
|
|
|
| 3 |
A1 |
730 |
697 |
14.06 |
|
|
|
| 4 |
A1 |
290 |
277 |
0.64 |
|
|
|
| 5 |
A2 |
1205 |
1150 |
0.00 |
|
|
|
| 6 |
B1 |
3255 |
3106 |
0.83 |
|
|
|
| 7 |
B1 |
925 |
882 |
0.80 |
|
|
|
| 8 |
B2 |
1352 |
1290 |
66.29 |
|
|
|
| 9 |
B2 |
792 |
756 |
117.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6607.7 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 6306.4 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.