Vibrational Frequencies calculated at B2PLYP=FULL/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1082 |
1033 |
110.26 |
25.67 |
0.44 |
0.61 |
| 2 |
A' |
639 |
610 |
34.70 |
20.23 |
0.25 |
0.40 |
| 3 |
A' |
363 |
346 |
10.35 |
10.25 |
0.63 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1042.0 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 994.3 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.