Vibrational Frequencies calculated at CISD/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 |
1706 |
1573 |
12.01 |
|
|
|
| 2 |
Ag |
284 |
262 |
78.33 |
|
|
|
| 3 |
Ag |
156 |
144 |
78.89 |
|
|
|
| 4 |
Au |
60 |
55 |
78.92 |
|
|
|
| 5 |
B1u |
676 |
623 |
13.52 |
|
|
|
| 6 |
B1u |
202 |
186 |
58.57 |
|
|
|
| 7 |
B2g |
534 |
492 |
12.12 |
|
|
|
| 8 |
B2u |
825 |
760 |
13.08 |
|
|
|
| 9 |
B2u |
126 |
117 |
68.79 |
|
|
|
| 10 |
B3g |
960 |
885 |
12.28 |
|
|
|
| 11 |
B3g |
225 |
208 |
70.86 |
|
|
|
| 12 |
B3u |
271 |
249 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3012.2 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 2776.6 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.