Vibrational Frequencies calculated at MP2=FULL/6-311G**
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 |
3927 |
3725 |
60.69 |
|
|
|
2 |
A |
3330 |
3159 |
17.27 |
|
|
|
3 |
A |
3180 |
3016 |
25.62 |
|
|
|
4 |
A |
1529 |
1450 |
10.80 |
|
|
|
5 |
A |
1399 |
1327 |
25.06 |
|
|
|
6 |
A |
1236 |
1173 |
103.48 |
|
|
|
7 |
A |
1090 |
1034 |
49.80 |
|
|
|
8 |
A |
727 |
690 |
54.67 |
|
|
|
9 |
A |
466 |
442 |
94.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8442.0 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8008.1 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.