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 |
Ag |
280 |
267 |
0.00 |
|
|
|
2 |
Ag |
132 |
126 |
0.00 |
|
|
|
3 |
B1u |
296 |
282 |
94.79 |
|
|
|
4 |
B2u |
245 |
233 |
102.89 |
|
|
|
5 |
B3g |
251 |
239 |
0.00 |
|
|
|
6 |
B3u |
94 |
89 |
72.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 648.3 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 617.4 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.