Vibrational Frequencies calculated at QCISD/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 |
A' |
960 |
914 |
43.68 |
|
|
|
2 |
A' |
402 |
383 |
50.61 |
|
|
|
3 |
A' |
265 |
253 |
8.89 |
|
|
|
4 |
A' |
161 |
153 |
0.73 |
|
|
|
5 |
A" |
381 |
363 |
105.94 |
|
|
|
6 |
A" |
244 |
232 |
1.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1206.2 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1148.7 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.