Vibrational Frequencies calculated at QCISD/6-31G**
| 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' |
3838 |
3614 |
63.43 |
|
|
|
| 2 |
A' |
1767 |
1664 |
101.02 |
|
|
|
| 3 |
A' |
1338 |
1260 |
178.77 |
|
|
|
| 4 |
A' |
879 |
827 |
144.88 |
|
|
|
| 5 |
A' |
647 |
609 |
60.37 |
|
|
|
| 6 |
A" |
573 |
539 |
113.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4520.9 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 4256.0 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.