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' |
1721 |
1650 |
244.48 |
|
|
|
| 2 |
A' |
866 |
830 |
0.71 |
|
|
|
| 3 |
A' |
637 |
611 |
61.01 |
|
|
|
| 4 |
A' |
361 |
346 |
64.86 |
|
|
|
| 5 |
A' |
232 |
222 |
1.50 |
|
|
|
| 6 |
A" |
412 |
395 |
1.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2114.7 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2027.0 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.