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' |
772 |
772 |
0.00 |
11.31 |
0.04 |
0.08 |
| 2 |
A2" |
192 |
192 |
61.95 |
0.00 |
0.75 |
0.86 |
| 3 |
E' |
872 |
872 |
44.88 |
1.59 |
0.75 |
0.86 |
| 3 |
E' |
872 |
872 |
44.88 |
1.59 |
0.75 |
0.86 |
| 4 |
E' |
240 |
240 |
31.20 |
1.36 |
0.75 |
0.86 |
| 4 |
E' |
240 |
240 |
31.20 |
1.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1593.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1593.1 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.