Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G
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 |
2220 |
2220 |
66.18 |
|
|
|
2 |
A1 |
1587 |
1587 |
34.62 |
|
|
|
3 |
A1 |
944 |
944 |
61.66 |
|
|
|
4 |
A1 |
676 |
676 |
49.84 |
|
|
|
5 |
A2 |
851 |
851 |
0.00 |
|
|
|
6 |
B1 |
1608 |
1608 |
72.61 |
|
|
|
7 |
B1 |
847 |
847 |
127.14 |
|
|
|
8 |
B2 |
2226 |
2226 |
129.29 |
|
|
|
9 |
B2 |
730 |
730 |
95.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5844.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5844.4 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.