Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVTZ
| 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' |
3750 |
3628 |
77.19 |
|
|
|
| 2 |
A' |
1774 |
1717 |
180.72 |
|
|
|
| 3 |
A' |
1295 |
1253 |
178.09 |
|
|
|
| 4 |
A' |
811 |
785 |
133.80 |
|
|
|
| 5 |
A' |
610 |
591 |
152.65 |
|
|
|
| 6 |
A" |
580 |
561 |
98.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4410.0 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 4266.7 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.