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' |
801 |
758 |
172.36 |
|
|
|
2 |
A' |
655 |
621 |
250.83 |
|
|
|
3 |
A' |
390 |
369 |
12.50 |
|
|
|
4 |
A' |
318 |
301 |
10.74 |
|
|
|
5 |
A" |
617 |
584 |
152.60 |
|
|
|
6 |
A" |
258 |
244 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1519.0 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1438.7 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.