Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G
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' |
3492 |
3492 |
6.90 |
|
|
|
2 |
A' |
3214 |
3214 |
6.84 |
|
|
|
3 |
A' |
2123 |
2123 |
269.71 |
|
|
|
4 |
A' |
1492 |
1492 |
8.41 |
|
|
|
5 |
A' |
1157 |
1157 |
7.05 |
|
|
|
6 |
A' |
987 |
987 |
344.84 |
|
|
|
7 |
A' |
785 |
785 |
126.09 |
|
|
|
8 |
A' |
437 |
437 |
20.82 |
|
|
|
9 |
A" |
3305 |
3305 |
0.19 |
|
|
|
10 |
A" |
1055 |
1055 |
0.78 |
|
|
|
11 |
A" |
925 |
925 |
78.74 |
|
|
|
12 |
A" |
400 |
400 |
1.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9685.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9685.6 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.