Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3443 |
3443 |
44.39 |
|
|
|
2 |
A1 |
1513 |
1513 |
0.03 |
|
|
|
3 |
A1 |
610 |
610 |
1.24 |
|
|
|
4 |
E |
3632 |
3632 |
0.23 |
|
|
|
4 |
E |
3632 |
3632 |
0.23 |
|
|
|
5 |
E |
1848 |
1848 |
9.33 |
|
|
|
5 |
E |
1848 |
1848 |
9.33 |
|
|
|
6 |
E |
849 |
849 |
58.64 |
|
|
|
6 |
E |
849 |
849 |
58.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9110.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9110.7 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.