Vibrational Frequencies calculated at MP2/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1084 |
1037 |
179.45 |
|
|
|
2 |
A1 |
437 |
419 |
28.76 |
|
|
|
3 |
A1 |
278 |
266 |
1.39 |
|
|
|
4 |
B1 |
443 |
424 |
1.27 |
|
|
|
5 |
B2 |
711 |
680 |
237.24 |
|
|
|
6 |
B2 |
297 |
284 |
0.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1624.9 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1554.7 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.