Vibrational Frequencies calculated at B2PLYP=FULL/6-31G
| 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 |
651 |
651 |
0.03 |
831.56 |
0.40 |
0.57 |
| 2 |
A1 |
251 |
251 |
16.10 |
31.40 |
0.47 |
0.64 |
| 3 |
B2 |
618 |
618 |
170.29 |
2.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 759.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 759.5 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.