Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
3359 |
3359 |
0.67 |
41.09 |
0.14 |
0.24 |
2 |
A1 |
1648 |
1648 |
0.13 |
16.29 |
0.73 |
0.84 |
3 |
A1 |
661 |
661 |
6.54 |
10.79 |
0.13 |
0.23 |
4 |
A1 |
190 |
190 |
0.53 |
3.91 |
0.56 |
0.72 |
5 |
A2 |
1269 |
1269 |
0.00 |
13.93 |
0.75 |
0.86 |
6 |
B1 |
3478 |
3478 |
0.49 |
33.17 |
0.75 |
0.86 |
7 |
B1 |
888 |
888 |
0.06 |
2.20 |
0.75 |
0.86 |
8 |
B2 |
1374 |
1374 |
58.15 |
2.33 |
0.75 |
0.86 |
9 |
B2 |
812 |
812 |
50.35 |
7.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6839.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6839.4 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.