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 |
A' |
1564 |
1455 |
133.20 |
|
|
|
| 2 |
A' |
1116 |
1038 |
4.33 |
|
|
|
| 3 |
A' |
782 |
728 |
56.90 |
|
|
|
| 4 |
A' |
629 |
585 |
97.85 |
|
|
|
| 5 |
A' |
312 |
290 |
0.44 |
|
|
|
| 6 |
A" |
274 |
255 |
0.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2338.1 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2175.6 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.