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' |
3343 |
3158 |
0.36 |
|
|
|
| 2 |
A' |
3236 |
3057 |
4.15 |
|
|
|
| 3 |
A' |
1758 |
1661 |
143.21 |
|
|
|
| 4 |
A' |
1436 |
1356 |
4.51 |
|
|
|
| 5 |
A' |
1253 |
1184 |
182.45 |
|
|
|
| 6 |
A' |
989 |
935 |
33.44 |
|
|
|
| 7 |
A' |
717 |
678 |
41.54 |
|
|
|
| 8 |
A' |
443 |
418 |
1.71 |
|
|
|
| 9 |
A' |
377 |
356 |
0.07 |
|
|
|
| 10 |
A" |
885 |
836 |
58.77 |
|
|
|
| 11 |
A" |
743 |
702 |
0.19 |
|
|
|
| 12 |
A" |
544 |
514 |
0.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7862.1 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 7427.3 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.