Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVDZ
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 |
865 |
865 |
10.27 |
|
|
|
2 |
A |
669 |
669 |
5.12 |
|
|
|
3 |
A |
352 |
352 |
0.05 |
|
|
|
4 |
A |
121 |
121 |
0.28 |
|
|
|
5 |
B |
697 |
697 |
12.57 |
|
|
|
6 |
B |
462 |
462 |
0.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1583.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1583.7 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.