Vibrational Frequencies calculated at CISD/cc-pVTZ
| 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 |
1720 |
1599 |
12.01 |
|
|
|
| 2 |
Ag |
290 |
270 |
78.30 |
|
|
|
| 3 |
Ag |
156 |
145 |
78.89 |
|
|
|
| 4 |
Au |
62 |
57 |
78.92 |
|
|
|
| 5 |
B1u |
693 |
644 |
13.55 |
|
|
|
| 6 |
B1u |
203 |
189 |
58.15 |
|
|
|
| 7 |
B2g |
563 |
523 |
12.12 |
|
|
|
| 8 |
B2u |
847 |
787 |
13.07 |
|
|
|
| 9 |
B2u |
127 |
118 |
68.87 |
|
|
|
| 10 |
B3g |
980 |
911 |
12.29 |
|
|
|
| 11 |
B3g |
230 |
214 |
70.42 |
|
|
|
| 12 |
B3u |
275 |
256 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3072.4 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 2856.7 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.