Vibrational Frequencies calculated at CCSD=FULL/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 |
Ag |
1650 |
1567 |
12.01 |
|
|
|
| 2 |
Ag |
271 |
258 |
78.38 |
|
|
|
| 3 |
Ag |
154 |
146 |
78.90 |
|
|
|
| 4 |
Au |
60 |
57 |
78.92 |
|
|
|
| 5 |
B1u |
646 |
614 |
13.50 |
|
|
|
| 6 |
B1u |
197 |
187 |
58.98 |
|
|
|
| 7 |
B2g |
504 |
478 |
12.12 |
|
|
|
| 8 |
B2u |
783 |
743 |
13.08 |
|
|
|
| 9 |
B2u |
126 |
120 |
68.76 |
|
|
|
| 10 |
B3g |
916 |
870 |
12.26 |
|
|
|
| 11 |
B3g |
218 |
207 |
71.51 |
|
|
|
| 12 |
B3u |
254 |
241 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2888.4 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 2743.4 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.