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' |
3208 |
3020 |
13.90 |
|
|
|
| 2 |
A' |
1537 |
1447 |
11.30 |
|
|
|
| 3 |
A' |
1203 |
1132 |
92.80 |
|
|
|
| 4 |
A' |
728 |
686 |
23.66 |
|
|
|
| 5 |
A" |
3358 |
3161 |
23.63 |
|
|
|
| 6 |
A" |
1207 |
1136 |
8.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5620.2 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 5290.9 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.