Vibrational Frequencies calculated at B2PLYP=FULL/daug-cc-pVTZ
| 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' |
2949 |
2949 |
125.50 |
261.39 |
0.32 |
0.48 |
| 2 |
A' |
1607 |
1607 |
67.40 |
10.29 |
0.42 |
0.59 |
| 3 |
A' |
1544 |
1544 |
6.86 |
15.81 |
0.48 |
0.65 |
Unscaled Zero Point Vibrational Energy (zpe) 3050.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3050.4 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.