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 |
A1 |
667 |
636 |
50.52 |
11.57 |
0.16 |
0.28 |
| 2 |
A1 |
251 |
239 |
6.01 |
2.28 |
0.71 |
0.83 |
| 3 |
B2 |
638 |
609 |
96.86 |
7.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 778.0 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 742.3 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.