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 |
3274 |
3088 |
26.85 |
|
|
|
2 |
A1 |
2405 |
2267 |
247.10 |
|
|
|
3 |
A1 |
1466 |
1383 |
20.71 |
|
|
|
4 |
A1 |
1185 |
1118 |
2.79 |
|
|
|
5 |
B1 |
569 |
536 |
1.22 |
|
|
|
6 |
B1 |
110i |
104i |
177.81 |
|
|
|
7 |
B2 |
3410 |
3215 |
4.05 |
|
|
|
8 |
B2 |
1137 |
1073 |
0.59 |
|
|
|
9 |
B2 |
448 |
423 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6891.9 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 6499.1 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.