Vibrational Frequencies calculated at MP3/cc-pV(D+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 |
A |
757 |
757 |
66.90 |
|
|
|
| 2 |
A |
586 |
586 |
0.31 |
|
|
|
| 3 |
A |
281 |
281 |
0.77 |
|
|
|
| 4 |
A |
184 |
184 |
3.63 |
|
|
|
| 5 |
B |
729 |
729 |
158.43 |
|
|
|
| 6 |
B |
321 |
321 |
14.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1428.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1428.9 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.