Vibrational Frequencies calculated at QCISD/6-31+G**
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' |
3859 |
3648 |
147.30 |
|
|
|
2 |
A' |
2358 |
2229 |
95.49 |
|
|
|
3 |
A' |
1263 |
1194 |
99.69 |
|
|
|
4 |
A' |
1081 |
1022 |
64.42 |
|
|
|
5 |
A' |
412 |
389 |
14.86 |
|
|
|
6 |
A" |
469 |
443 |
3.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4720.4 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 4462.6 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.