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' |
1234 |
1154 |
175.37 |
|
|
|
2 |
A' |
697 |
652 |
136.04 |
|
|
|
3 |
A' |
508 |
475 |
4.32 |
|
|
|
4 |
A' |
483 |
452 |
40.70 |
|
|
|
5 |
A' |
322 |
301 |
9.39 |
|
|
|
6 |
A' |
226 |
212 |
4.17 |
|
|
|
7 |
A" |
733 |
686 |
615.53 |
|
|
|
8 |
A" |
511 |
478 |
8.01 |
|
|
|
9 |
A" |
420 |
393 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2567.1 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 2400.8 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.