Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A1 |
1819 |
1819 |
292.95 |
|
|
|
2 |
A1 |
1037 |
1037 |
142.04 |
|
|
|
3 |
A1 |
762 |
762 |
103.01 |
|
|
|
4 |
A1 |
663 |
663 |
109.25 |
|
|
|
5 |
B1 |
700 |
700 |
42.55 |
|
|
|
6 |
B1 |
275 |
275 |
85.85 |
|
|
|
7 |
B2 |
1087 |
1087 |
302.39 |
|
|
|
8 |
B2 |
587 |
587 |
58.52 |
|
|
|
9 |
B2 |
513 |
513 |
28.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3721.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3721.7 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.