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 |
A1 |
3091 |
2963 |
28.47 |
|
|
|
| 2 |
A1 |
1484 |
1422 |
5.38 |
|
|
|
| 3 |
A1 |
1084 |
1039 |
10.31 |
|
|
|
| 4 |
B1 |
1014 |
971 |
37.70 |
|
|
|
| 5 |
B2 |
3184 |
3052 |
10.30 |
|
|
|
| 6 |
B2 |
1000 |
959 |
2.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5428.3 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 5203.0 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.