Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
1045 |
1005 |
145.29 |
|
|
|
2 |
A1 |
399 |
383 |
0.03 |
|
|
|
3 |
A1 |
221 |
212 |
0.50 |
|
|
|
4 |
E |
733 |
705 |
191.94 |
|
|
|
4 |
E |
733 |
705 |
191.76 |
|
|
|
5 |
E |
305 |
294 |
0.06 |
|
|
|
5 |
E |
305 |
294 |
0.06 |
|
|
|
6 |
E |
150 |
145 |
0.07 |
|
|
|
6 |
E |
150 |
145 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2020.7 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 1943.5 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.