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 |
795 |
740 |
0.00 |
|
|
|
| 2 |
Ag |
384 |
358 |
0.00 |
|
|
|
| 3 |
B1u |
610 |
568 |
104.02 |
|
|
|
| 4 |
B2u |
288 |
268 |
95.05 |
|
|
|
| 5 |
B3g |
541 |
504 |
0.00 |
|
|
|
| 6 |
B3u |
53 |
49 |
120.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1334.4 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1243.2 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.