Vibrational Frequencies calculated at CISD/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' |
3823 |
3599 |
272.75 |
|
|
|
2 |
A' |
2391 |
2251 |
521.91 |
|
|
|
3 |
A' |
1344 |
1265 |
11.64 |
|
|
|
4 |
A' |
609 |
573 |
68.88 |
|
|
|
5 |
A' |
510 |
480 |
340.07 |
|
|
|
6 |
A" |
590 |
555 |
1.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4633.4 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 4361.5 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.