Vibrational Frequencies calculated at CISD/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 |
Ag |
1693 |
1566 |
12.01 |
|
|
|
| 2 |
Ag |
284 |
263 |
78.34 |
|
|
|
| 3 |
Ag |
157 |
146 |
78.89 |
|
|
|
| 4 |
Au |
59 |
55 |
78.92 |
|
|
|
| 5 |
B1u |
677 |
627 |
13.51 |
|
|
|
| 6 |
B1u |
203 |
188 |
58.77 |
|
|
|
| 7 |
B2g |
527 |
488 |
12.12 |
|
|
|
| 8 |
B2u |
822 |
761 |
13.07 |
|
|
|
| 9 |
B2u |
128 |
118 |
68.89 |
|
|
|
| 10 |
B3g |
964 |
892 |
12.27 |
|
|
|
| 11 |
B3g |
225 |
208 |
71.02 |
|
|
|
| 12 |
B3u |
270 |
250 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3004.4 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 2780.0 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.