Vibrational Frequencies calculated at CCSD=FULL/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 |
3185 |
3018 |
3.98 |
|
|
|
| 2 |
A1 |
1471 |
1394 |
0.73 |
|
|
|
| 3 |
A1 |
592 |
561 |
4.37 |
|
|
|
| 4 |
A1 |
175 |
166 |
0.10 |
|
|
|
| 5 |
A2 |
1147 |
1087 |
0.00 |
|
|
|
| 6 |
B1 |
3274 |
3102 |
0.40 |
|
|
|
| 7 |
B1 |
831 |
788 |
4.05 |
|
|
|
| 8 |
B2 |
1274 |
1207 |
91.25 |
|
|
|
| 9 |
B2 |
680 |
644 |
73.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6313.6 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5982.2 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.