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 |
A |
3931 |
3713 |
51.09 |
|
|
|
| 2 |
A |
3186 |
3009 |
34.04 |
|
|
|
| 3 |
A |
3099 |
2927 |
56.62 |
|
|
|
| 4 |
A |
1572 |
1485 |
1.90 |
|
|
|
| 5 |
A |
1493 |
1411 |
37.29 |
|
|
|
| 6 |
A |
1439 |
1360 |
20.64 |
|
|
|
| 7 |
A |
1311 |
1238 |
8.06 |
|
|
|
| 8 |
A |
1189 |
1123 |
160.01 |
|
|
|
| 9 |
A |
1120 |
1058 |
150.05 |
|
|
|
| 10 |
A |
1077 |
1017 |
55.77 |
|
|
|
| 11 |
A |
561 |
530 |
28.48 |
|
|
|
| 12 |
A |
383 |
362 |
116.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10179.1 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 9616.2 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.