Vibrational Frequencies calculated at MP3/cc-pVTZ
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 |
2723 |
2573 |
0.65 |
|
|
|
2 |
A |
908 |
858 |
0.35 |
|
|
|
3 |
A |
527 |
498 |
0.00 |
|
|
|
4 |
A |
434 |
410 |
14.00 |
|
|
|
5 |
B |
2725 |
2574 |
1.92 |
|
|
|
6 |
B |
907 |
857 |
4.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4112.2 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 3884.8 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.