Vibrational Frequencies calculated at MP3/aug-cc-pVQZ
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 |
2987 |
2987 |
52.57 |
|
|
|
2 |
A1 |
1868 |
1868 |
91.60 |
|
|
|
3 |
A1 |
1564 |
1564 |
10.80 |
|
|
|
4 |
B1 |
1221 |
1221 |
6.86 |
|
|
|
5 |
B2 |
3066 |
3066 |
80.08 |
|
|
|
6 |
B2 |
1295 |
1295 |
13.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5999.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5999.7 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.