Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
| 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' |
3555 |
3555 |
1.27 |
|
|
|
| 2 |
A' |
3406 |
3406 |
4.64 |
|
|
|
| 3 |
A' |
2779 |
2779 |
67.12 |
|
|
|
| 4 |
A' |
1664 |
1664 |
0.64 |
|
|
|
| 5 |
A' |
1224 |
1224 |
25.40 |
|
|
|
| 6 |
A' |
1106 |
1106 |
0.05 |
|
|
|
| 7 |
A' |
882 |
882 |
0.57 |
|
|
|
| 8 |
A" |
1007 |
1007 |
0.06 |
|
|
|
| 9 |
A" |
924 |
924 |
34.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8272.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8272.9 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.