Vibrational Frequencies calculated at MP2=FULL/3-21G
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 |
403 |
385 |
8.21 |
|
|
|
2 |
A |
379 |
361 |
1.30 |
|
|
|
3 |
A |
140 |
134 |
0.11 |
|
|
|
4 |
A |
65 |
62 |
0.44 |
|
|
|
5 |
B |
405 |
387 |
17.52 |
|
|
|
6 |
B |
171 |
163 |
2.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 781.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 746.0 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.