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 |
3279 |
3279 |
13.17 |
106.95 |
0.14 |
0.24 |
2 |
A1 |
1877 |
1877 |
0.75 |
17.05 |
0.65 |
0.79 |
3 |
A1 |
1522 |
1522 |
0.08 |
6.09 |
0.63 |
0.78 |
4 |
B1 |
894 |
894 |
127.92 |
1.32 |
0.75 |
0.86 |
5 |
B2 |
3414 |
3414 |
77.66 |
76.86 |
0.75 |
0.86 |
6 |
B2 |
1286 |
1286 |
0.82 |
6.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6136.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6136.0 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.