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 |
A |
770 |
726 |
65.73 |
|
|
|
2 |
A |
605 |
571 |
0.52 |
|
|
|
3 |
A |
278 |
262 |
0.76 |
|
|
|
4 |
A |
184 |
174 |
3.30 |
|
|
|
5 |
B |
743 |
700 |
165.52 |
|
|
|
6 |
B |
313 |
296 |
13.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1446.7 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1364.2 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.