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' |
3728 |
3587 |
73.11 |
|
|
|
2 |
A' |
3100 |
2983 |
32.51 |
|
|
|
3 |
A' |
1793 |
1725 |
334.33 |
|
|
|
4 |
A' |
1397 |
1344 |
1.26 |
|
|
|
5 |
A' |
1305 |
1255 |
12.13 |
|
|
|
6 |
A' |
1130 |
1087 |
263.04 |
|
|
|
7 |
A' |
620 |
597 |
41.02 |
|
|
|
8 |
A" |
1061 |
1021 |
4.73 |
|
|
|
9 |
A" |
682 |
656 |
130.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7408.0 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 7127.2 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.