Vibrational Frequencies calculated at B2PLYP=FULL/Def2TZVPP
| 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 |
702 |
702 |
52.55 |
10.58 |
0.15 |
0.26 |
| 2 |
A1 |
262 |
262 |
4.97 |
1.64 |
0.70 |
0.82 |
| 3 |
B2 |
674 |
674 |
98.99 |
6.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 818.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 818.9 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.