Vibrational Frequencies calculated at B2PLYP=FULL/3-21G*
| 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 |
1386 |
1386 |
206.41 |
|
|
|
| 2 |
A1 |
800 |
800 |
38.01 |
|
|
|
| 3 |
A1 |
665 |
665 |
1.89 |
|
|
|
| 4 |
A1 |
545 |
545 |
41.60 |
|
|
|
| 5 |
A1 |
150 |
150 |
0.05 |
|
|
|
| 6 |
A2 |
538 |
538 |
0.00 |
|
|
|
| 7 |
B1 |
979 |
979 |
223.52 |
|
|
|
| 8 |
B1 |
537 |
537 |
33.88 |
|
|
|
| 9 |
B1 |
272 |
272 |
0.40 |
|
|
|
| 10 |
B2 |
966 |
966 |
387.69 |
|
|
|
| 11 |
B2 |
608 |
608 |
46.49 |
|
|
|
| 12 |
B2 |
523 |
523 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3984.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3984.2 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.