Vibrational Frequencies calculated at MP2/LANL2DZ
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' |
1855 |
1786 |
38.72 |
|
|
|
2 |
A' |
1122 |
1080 |
222.02 |
|
|
|
3 |
A' |
679 |
654 |
236.36 |
|
|
|
4 |
A' |
635 |
612 |
4.62 |
|
|
|
5 |
A' |
395 |
381 |
195.51 |
|
|
|
6 |
A' |
296 |
285 |
210.06 |
|
|
|
7 |
A' |
169 |
163 |
2.46 |
|
|
|
8 |
A" |
579 |
558 |
4.85 |
|
|
|
9 |
A" |
91 |
88 |
2.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2910.7 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2803.3 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.