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 |
908 |
908 |
103.62 |
11.28 |
0.00 |
0.00 |
2 |
A1 |
630 |
630 |
1.33 |
9.49 |
0.47 |
0.64 |
3 |
A1 |
510 |
510 |
31.82 |
1.33 |
0.43 |
0.60 |
4 |
A1 |
208 |
208 |
0.37 |
0.42 |
0.73 |
0.85 |
5 |
A2 |
443 |
443 |
0.00 |
1.47 |
0.75 |
0.86 |
6 |
B1 |
910 |
910 |
123.04 |
4.78 |
0.75 |
0.86 |
7 |
B1 |
337 |
337 |
13.05 |
0.12 |
0.75 |
0.86 |
8 |
B2 |
886 |
886 |
443.17 |
1.31 |
0.75 |
0.86 |
9 |
B2 |
514 |
514 |
10.32 |
1.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2673.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2673.0 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.