Vibrational Frequencies calculated at B2PLYP=FULL/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' |
1057 |
1057 |
0.00 |
46.57 |
0.06 |
0.11 |
2 |
A2" |
495 |
495 |
30.71 |
0.00 |
0.75 |
0.86 |
3 |
E' |
1394 |
1394 |
177.08 |
7.84 |
0.75 |
0.86 |
3 |
E' |
1394 |
1394 |
177.06 |
7.84 |
0.75 |
0.86 |
4 |
E' |
522 |
522 |
25.39 |
3.01 |
0.75 |
0.86 |
4 |
E' |
522 |
522 |
25.38 |
3.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2691.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2691.9 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.