Vibrational Frequencies calculated at MP2/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
813 |
776 |
55.53 |
|
|
|
2 |
A1 |
587 |
560 |
0.00 |
|
|
|
3 |
A1 |
456 |
436 |
45.71 |
|
|
|
4 |
A1 |
133 |
127 |
0.63 |
|
|
|
5 |
A2 |
404 |
385 |
0.00 |
|
|
|
6 |
B1 |
866 |
826 |
85.95 |
|
|
|
7 |
B1 |
321 |
306 |
21.42 |
|
|
|
8 |
B2 |
849 |
810 |
308.78 |
|
|
|
9 |
B2 |
452 |
431 |
12.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2439.5 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 2328.5 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.