Vibrational Frequencies calculated at B2PLYP=FULL/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' |
3738 |
3583 |
99.51 |
81.11 |
0.27 |
0.43 |
| 2 |
A' |
1161 |
1113 |
43.60 |
6.28 |
0.60 |
0.75 |
| 3 |
A' |
832 |
797 |
43.47 |
19.74 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 2865.4 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2746.5 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.