Vibrational Frequencies calculated at MP3=FULL/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
996 |
928 |
0.00 |
|
|
|
2 |
A2" |
299 |
278 |
33.00 |
|
|
|
3 |
E' |
1103 |
1028 |
112.61 |
|
|
|
3 |
E' |
1103 |
1028 |
112.62 |
|
|
|
4 |
E' |
364 |
340 |
33.85 |
|
|
|
4 |
E' |
364 |
340 |
33.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2115.3 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1970.6 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.