Vibrational Frequencies calculated at MP3/6-31G*
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 |
3804 |
3571 |
60.32 |
|
|
|
2 |
A |
2711 |
2545 |
40.40 |
|
|
|
3 |
A |
1286 |
1207 |
51.32 |
|
|
|
4 |
A |
1041 |
977 |
4.67 |
|
|
|
5 |
A |
789 |
741 |
43.27 |
|
|
|
6 |
A |
503 |
473 |
105.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5067.5 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 4756.4 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.