Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
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' |
3313 |
3313 |
1.21 |
|
|
|
2 |
A' |
3152 |
3152 |
6.42 |
|
|
|
3 |
A' |
1505 |
1505 |
38.40 |
|
|
|
4 |
A' |
1365 |
1365 |
77.38 |
|
|
|
5 |
A' |
1255 |
1255 |
28.42 |
|
|
|
6 |
A' |
994 |
994 |
136.12 |
|
|
|
7 |
A' |
541 |
541 |
0.05 |
|
|
|
8 |
A" |
905 |
905 |
35.36 |
|
|
|
9 |
A" |
678 |
678 |
6.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6853.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6853.0 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.