Vibrational Frequencies calculated at MP3/TZVP
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' |
3355 |
3138 |
0.46 |
|
|
|
2 |
A' |
3202 |
2995 |
7.79 |
|
|
|
3 |
A' |
1640 |
1534 |
42.03 |
|
|
|
4 |
A' |
1477 |
1381 |
16.62 |
|
|
|
5 |
A' |
1291 |
1207 |
22.16 |
|
|
|
6 |
A' |
771 |
721 |
276.67 |
|
|
|
7 |
A' |
527 |
492 |
12.97 |
|
|
|
8 |
A" |
1010 |
944 |
32.13 |
|
|
|
9 |
A" |
705 |
659 |
1.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6987.8 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6535.0 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.