Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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 |
3489 |
3277 |
6.68 |
|
|
|
2 |
A1 |
1678 |
1576 |
49.58 |
|
|
|
3 |
A1 |
1464 |
1375 |
28.79 |
|
|
|
4 |
B1 |
764 |
718 |
212.81 |
|
|
|
5 |
B2 |
3590 |
3371 |
30.16 |
|
|
|
6 |
B2 |
1051 |
987 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6017.8 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 5651.9 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.