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' |
3351 |
3351 |
0.89 |
|
|
|
2 |
A' |
3188 |
3188 |
7.76 |
|
|
|
3 |
A' |
1511 |
1511 |
32.95 |
|
|
|
4 |
A' |
1365 |
1365 |
81.96 |
|
|
|
5 |
A' |
1253 |
1253 |
27.20 |
|
|
|
6 |
A' |
978 |
978 |
138.65 |
|
|
|
7 |
A' |
534 |
534 |
0.11 |
|
|
|
8 |
A" |
889 |
889 |
42.90 |
|
|
|
9 |
A" |
668 |
668 |
7.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6868.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6868.1 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.