Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
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' |
3148 |
3029 |
3.25 |
|
|
|
2 |
A' |
1426 |
1373 |
0.00 |
|
|
|
3 |
A' |
1240 |
1193 |
50.84 |
|
|
|
4 |
A' |
734 |
707 |
100.13 |
|
|
|
5 |
A' |
610 |
587 |
31.70 |
|
|
|
6 |
A' |
227 |
218 |
0.18 |
|
|
|
7 |
A" |
3241 |
3119 |
1.25 |
|
|
|
8 |
A" |
1143 |
1100 |
0.01 |
|
|
|
9 |
A" |
852 |
820 |
2.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6310.4 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 6072.5 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.