Vibrational Frequencies calculated at MP2/STO-3G
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 |
1290 |
1125 |
3.40 |
|
|
|
2 |
A |
1136 |
990 |
0.19 |
|
|
|
3 |
A |
463 |
403 |
0.95 |
|
|
|
4 |
A |
146 |
128 |
0.00 |
|
|
|
5 |
B |
1303 |
1136 |
6.09 |
|
|
|
6 |
B |
591 |
515 |
3.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2464.3 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 2148.6 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.