Vibrational Frequencies calculated at MP2/Sadlej_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' |
3510 |
3377 |
0.91 |
|
|
|
| 2 |
A' |
3107 |
2990 |
28.88 |
|
|
|
| 3 |
A' |
3012 |
2898 |
69.68 |
|
|
|
| 4 |
A' |
1654 |
1591 |
20.14 |
|
|
|
| 5 |
A' |
1496 |
1439 |
5.80 |
|
|
|
| 6 |
A' |
1449 |
1394 |
2.73 |
|
|
|
| 7 |
A' |
1170 |
1126 |
7.49 |
|
|
|
| 8 |
A' |
1078 |
1038 |
12.10 |
|
|
|
| 9 |
A' |
858 |
825 |
123.84 |
|
|
|
| 10 |
A" |
3609 |
3472 |
2.89 |
|
|
|
| 11 |
A" |
3149 |
3029 |
23.21 |
|
|
|
| 12 |
A" |
1514 |
1457 |
3.57 |
|
|
|
| 13 |
A" |
1342 |
1291 |
0.11 |
|
|
|
| 14 |
A" |
970 |
933 |
0.03 |
|
|
|
| 15 |
A" |
317 |
305 |
31.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14116.7 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 13581.7 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.