Vibrational Frequencies calculated at CID/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 |
1725 |
1594 |
12.01 |
|
|
|
| 2 |
Ag |
282 |
260 |
78.42 |
|
|
|
| 3 |
Ag |
159 |
147 |
78.90 |
|
|
|
| 4 |
Au |
62 |
57 |
78.92 |
|
|
|
| 5 |
B1u |
671 |
620 |
13.49 |
|
|
|
| 6 |
B1u |
204 |
189 |
59.16 |
|
|
|
| 7 |
B2g |
540 |
499 |
12.12 |
|
|
|
| 8 |
B2u |
813 |
751 |
13.08 |
|
|
|
| 9 |
B2u |
131 |
121 |
68.76 |
|
|
|
| 10 |
B3g |
952 |
879 |
12.26 |
|
|
|
| 11 |
B3g |
226 |
209 |
71.45 |
|
|
|
| 12 |
B3u |
267 |
247 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3015.6 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 2785.5 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.