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' |
3286 |
3061 |
19.98 |
|
|
|
| 2 |
A' |
1370 |
1276 |
111.17 |
|
|
|
| 3 |
A' |
1154 |
1075 |
208.58 |
|
|
|
| 4 |
A' |
727 |
677 |
164.22 |
|
|
|
| 5 |
A' |
568 |
529 |
19.83 |
|
|
|
| 6 |
A' |
362 |
338 |
1.27 |
|
|
|
| 7 |
A" |
1476 |
1375 |
49.45 |
|
|
|
| 8 |
A" |
1262 |
1175 |
135.47 |
|
|
|
| 9 |
A" |
330 |
307 |
4.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5267.3 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4907.0 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.