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 |
A |
3759 |
3759 |
1.54 |
|
|
|
2 |
A |
3519 |
3519 |
4.63 |
|
|
|
3 |
A |
1753 |
1753 |
17.19 |
|
|
|
4 |
A |
1538 |
1538 |
13.20 |
|
|
|
5 |
A |
1271 |
1271 |
25.85 |
|
|
|
6 |
A |
1043 |
1043 |
6.37 |
|
|
|
7 |
A |
722 |
722 |
240.57 |
|
|
|
8 |
A |
574 |
574 |
19.06 |
|
|
|
9 |
A |
396 |
396 |
32.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7287.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7287.9 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.