Vibrational Frequencies calculated at B2PLYP=FULL/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' |
3280 |
3119 |
1.00 |
|
|
|
2 |
A' |
3183 |
3027 |
4.90 |
|
|
|
3 |
A' |
2412 |
2293 |
127.07 |
|
|
|
4 |
A' |
1487 |
1414 |
1.07 |
|
|
|
5 |
A' |
1060 |
1008 |
40.09 |
|
|
|
6 |
A' |
994 |
945 |
1.69 |
|
|
|
7 |
A' |
766 |
728 |
0.35 |
|
|
|
8 |
A" |
928 |
883 |
56.53 |
|
|
|
9 |
A" |
866 |
823 |
33.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7487.5 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 7120.6 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.