Vibrational Frequencies calculated at B2PLYP=FULL/daug-cc-pVDZ
| 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' |
4030 |
4030 |
145.47 |
119.86 |
0.18 |
0.30 |
| 2 |
A' |
1232 |
1232 |
125.83 |
5.57 |
0.43 |
0.60 |
| 3 |
A' |
259 |
259 |
172.16 |
3.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2760.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2760.4 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.