Vibrational Frequencies calculated at QCISD/aug-cc-pVDZ
| 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 |
1617 |
1567 |
12.02 |
|
|
|
| 2 |
Ag |
273 |
264 |
78.28 |
|
|
|
| 3 |
Ag |
149 |
145 |
78.89 |
|
|
|
| 4 |
Au |
57 |
55 |
78.92 |
|
|
|
| 5 |
B1u |
648 |
627 |
13.52 |
|
|
|
| 6 |
B1u |
194 |
188 |
58.58 |
|
|
|
| 7 |
B2g |
452 |
438 |
12.12 |
|
|
|
| 8 |
B2u |
791 |
766 |
13.08 |
|
|
|
| 9 |
B2u |
122 |
118 |
68.79 |
|
|
|
| 10 |
B3g |
928 |
898 |
12.26 |
|
|
|
| 11 |
B3g |
218 |
212 |
71.41 |
|
|
|
| 12 |
B3u |
247 |
239 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2847.6 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 2758.5 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.