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' |
3292 |
3067 |
2.79 |
|
|
|
| 2 |
A' |
1377 |
1283 |
26.74 |
|
|
|
| 3 |
A' |
1173 |
1093 |
136.69 |
|
|
|
| 4 |
A' |
668 |
622 |
48.96 |
|
|
|
| 5 |
A' |
398 |
371 |
4.91 |
|
|
|
| 6 |
A' |
254 |
236 |
1.20 |
|
|
|
| 7 |
A" |
1283 |
1195 |
77.04 |
|
|
|
| 8 |
A" |
730 |
680 |
211.63 |
|
|
|
| 9 |
A" |
332 |
309 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4752.5 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4427.5 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.