Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31+G**
| 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' |
3487 |
3487 |
1.33 |
|
|
|
| 2 |
A' |
3202 |
3202 |
28.76 |
|
|
|
| 3 |
A' |
3086 |
3086 |
46.22 |
|
|
|
| 4 |
A' |
1707 |
1707 |
21.13 |
|
|
|
| 5 |
A' |
1510 |
1510 |
5.52 |
|
|
|
| 6 |
A' |
1382 |
1382 |
31.42 |
|
|
|
| 7 |
A' |
1079 |
1079 |
37.53 |
|
|
|
| 8 |
A" |
1170 |
1170 |
57.33 |
|
|
|
| 9 |
A" |
1102 |
1102 |
13.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8861.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8861.9 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.