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 |
A1 |
1131 |
1054 |
206.64 |
|
|
|
2 |
A1 |
443 |
413 |
19.58 |
|
|
|
3 |
A1 |
272 |
254 |
1.08 |
|
|
|
4 |
B1 |
444 |
414 |
1.30 |
|
|
|
5 |
B2 |
733 |
683 |
203.82 |
|
|
|
6 |
B2 |
295 |
275 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1658.9 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1545.4 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.