Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
| 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' |
1770 |
1703 |
220.54 |
|
|
|
| 2 |
A' |
930 |
895 |
8.90 |
|
|
|
| 3 |
A' |
785 |
755 |
55.64 |
|
|
|
| 4 |
A' |
336 |
323 |
139.01 |
|
|
|
| 5 |
A' |
243 |
234 |
14.87 |
|
|
|
| 6 |
A" |
382 |
368 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2222.7 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 2138.9 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.