Vibrational Frequencies calculated at MP3/6-31G*
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' |
1241 |
1165 |
230.94 |
|
|
|
2 |
A' |
652 |
612 |
12.59 |
|
|
|
3 |
A' |
472 |
443 |
1.97 |
|
|
|
4 |
A' |
296 |
278 |
0.10 |
|
|
|
5 |
A" |
978 |
918 |
290.14 |
|
|
|
6 |
A" |
391 |
367 |
1.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2015.2 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 1891.4 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.