Vibrational Frequencies calculated at MP3/aug-cc-pV(T+d)Z
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 |
2243 |
2243 |
8.96 |
|
|
|
2 |
A1 |
782 |
782 |
69.42 |
|
|
|
3 |
E |
2276 |
2276 |
113.45 |
|
|
|
3 |
E |
2276 |
2276 |
113.45 |
|
|
|
4 |
E |
950 |
950 |
65.68 |
|
|
|
4 |
E |
950 |
950 |
65.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4738.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4738.9 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.