Vibrational Frequencies calculated at QCISD(TQ)/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' |
3203 |
3203 |
|
|
|
|
2 |
A' |
1499 |
1499 |
|
|
|
|
3 |
A' |
1160 |
1160 |
|
|
|
|
4 |
A' |
716 |
716 |
|
|
|
|
5 |
A" |
3360 |
3360 |
|
|
|
|
6 |
A" |
1188 |
1188 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5562.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5562.6 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.