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 |
A1 |
2343 |
2231 |
74.01 |
|
|
|
| 2 |
A1 |
1011 |
963 |
179.95 |
|
|
|
| 3 |
A1 |
884 |
842 |
48.63 |
|
|
|
| 4 |
A1 |
323 |
308 |
20.08 |
|
|
|
| 5 |
A2 |
763 |
726 |
0.00 |
|
|
|
| 6 |
B1 |
2355 |
2242 |
192.68 |
|
|
|
| 7 |
B1 |
739 |
704 |
152.77 |
|
|
|
| 8 |
B2 |
1042 |
992 |
347.65 |
|
|
|
| 9 |
B2 |
929 |
884 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5194.1 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4946.3 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.