Vibrational Frequencies calculated at CID/3-21G*
| 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 |
1243 |
1157 |
0.00 |
|
|
|
| 2 |
Ag |
837 |
779 |
0.00 |
|
|
|
| 3 |
Ag |
389 |
362 |
0.00 |
|
|
|
| 4 |
Au |
110 |
102 |
0.00 |
|
|
|
| 5 |
B1u |
1161 |
1081 |
376.16 |
|
|
|
| 6 |
B1u |
759 |
706 |
151.02 |
|
|
|
| 7 |
B2g |
701 |
652 |
0.00 |
|
|
|
| 8 |
B2u |
1610 |
1498 |
364.54 |
|
|
|
| 9 |
B2u |
265 |
247 |
0.79 |
|
|
|
| 10 |
B3g |
1579 |
1469 |
0.00 |
|
|
|
| 11 |
B3g |
520 |
484 |
0.00 |
|
|
|
| 12 |
B3u |
460 |
428 |
22.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4816.7 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4481.9 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.