Vibrational Frequencies calculated at B2PLYP=FULL/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' |
3848 |
3848 |
72.15 |
|
|
|
2 |
A' |
3297 |
3297 |
5.90 |
|
|
|
3 |
A' |
3166 |
3166 |
4.00 |
|
|
|
4 |
A' |
1716 |
1716 |
2.02 |
|
|
|
5 |
A' |
1476 |
1476 |
10.86 |
|
|
|
6 |
A' |
1362 |
1362 |
89.85 |
|
|
|
7 |
A' |
1198 |
1198 |
12.02 |
|
|
|
8 |
A' |
935 |
935 |
108.54 |
|
|
|
9 |
A' |
532 |
532 |
6.47 |
|
|
|
10 |
A" |
973 |
973 |
33.22 |
|
|
|
11 |
A" |
808 |
808 |
5.27 |
|
|
|
12 |
A" |
426 |
426 |
138.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9868.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9868.3 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.