Vibrational Frequencies calculated at CCD/cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3193 |
3055 |
6.71 |
|
|
|
| 2 |
A |
1356 |
1297 |
23.72 |
|
|
|
| 3 |
A |
1252 |
1198 |
79.45 |
|
|
|
| 4 |
A |
1155 |
1105 |
188.67 |
|
|
|
| 5 |
A |
815 |
780 |
175.67 |
|
|
|
| 6 |
A |
675 |
646 |
44.06 |
|
|
|
| 7 |
A |
433 |
414 |
1.28 |
|
|
|
| 8 |
A |
322 |
308 |
0.17 |
|
|
|
| 9 |
A |
230 |
220 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4715.6 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 4511.4 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.