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' |
2671 |
2501 |
0.00 |
|
|
|
2 |
A2" |
1206 |
1130 |
112.80 |
|
|
|
3 |
E' |
2815 |
2636 |
130.22 |
|
|
|
3 |
E' |
2815 |
2636 |
130.22 |
|
|
|
4 |
E' |
1271 |
1190 |
21.43 |
|
|
|
4 |
E' |
1271 |
1190 |
21.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6024.1 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 5641.6 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.