Vibrational Frequencies calculated at MP3/cc-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 |
3540 |
3344 |
0.67 |
|
|
|
| 2 |
A1 |
2522 |
2383 |
1455.52 |
|
|
|
| 3 |
A1 |
1143 |
1079 |
124.61 |
|
|
|
| 4 |
A1 |
176 |
166 |
19.41 |
|
|
|
| 5 |
E |
3666 |
3464 |
13.74 |
|
|
|
| 5 |
E |
3666 |
3464 |
13.74 |
|
|
|
| 6 |
E |
1692 |
1599 |
20.06 |
|
|
|
| 6 |
E |
1692 |
1599 |
20.06 |
|
|
|
| 7 |
E |
737 |
696 |
43.72 |
|
|
|
| 7 |
E |
737 |
696 |
43.72 |
|
|
|
| 8 |
E |
216 |
204 |
19.41 |
|
|
|
| 8 |
E |
216 |
204 |
19.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10002.2 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 9449.0 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.