Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
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 |
3205 |
3205 |
30.59 |
108.82 |
0.09 |
0.17 |
2 |
A1 |
2208 |
2208 |
620.31 |
14.70 |
0.57 |
0.73 |
3 |
A1 |
1416 |
1416 |
18.07 |
3.83 |
0.21 |
0.35 |
4 |
A1 |
1164 |
1164 |
3.34 |
41.94 |
0.17 |
0.29 |
5 |
B1 |
591 |
591 |
47.93 |
1.04 |
0.75 |
0.86 |
6 |
B1 |
542 |
542 |
71.08 |
5.10 |
0.75 |
0.86 |
7 |
B2 |
3306 |
3306 |
9.70 |
48.90 |
0.75 |
0.86 |
8 |
B2 |
992 |
992 |
3.98 |
0.11 |
0.75 |
0.86 |
9 |
B2 |
444 |
444 |
2.40 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6933.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6933.5 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.