Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
| 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' |
3248 |
3248 |
2.27 |
|
|
|
| 2 |
A' |
3156 |
3156 |
7.08 |
|
|
|
| 3 |
A' |
2358 |
2358 |
121.66 |
|
|
|
| 4 |
A' |
1491 |
1491 |
1.47 |
|
|
|
| 5 |
A' |
1065 |
1065 |
39.02 |
|
|
|
| 6 |
A' |
1003 |
1003 |
0.61 |
|
|
|
| 7 |
A' |
773 |
773 |
0.20 |
|
|
|
| 8 |
A" |
925 |
925 |
52.05 |
|
|
|
| 9 |
A" |
868 |
868 |
44.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7443.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7443.1 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.