Vibrational Frequencies calculated at MP2/6-311G*
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 |
3651 |
3470 |
23.34 |
|
|
|
2 |
A |
1260 |
1197 |
0.00 |
|
|
|
3 |
A |
924 |
878 |
10.31 |
|
|
|
4 |
A |
745 |
708 |
118.07 |
|
|
|
5 |
A |
530 |
504 |
0.74 |
|
|
|
6 |
B |
3652 |
3470 |
127.09 |
|
|
|
7 |
B |
2234 |
2123 |
494.40 |
|
|
|
8 |
B |
915 |
870 |
525.89 |
|
|
|
9 |
B |
534 |
508 |
94.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7222.1 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6863.1 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.