Vibrational Frequencies calculated at B2PLYP=FULL/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' |
1787 |
1713 |
193.58 |
|
|
|
| 2 |
A' |
936 |
897 |
4.09 |
|
|
|
| 3 |
A' |
796 |
763 |
51.83 |
|
|
|
| 4 |
A' |
354 |
339 |
122.78 |
|
|
|
| 5 |
A' |
252 |
242 |
13.98 |
|
|
|
| 6 |
A" |
389 |
373 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2257.1 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2163.4 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.