Vibrational Frequencies calculated at B2PLYP=FULL/aug-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 |
A1 |
1796 |
1723 |
22.71 |
37.03 |
0.04 |
0.08 |
| 2 |
A1 |
799 |
766 |
159.36 |
46.27 |
0.16 |
0.28 |
| 3 |
B2 |
160 |
154 |
108.67 |
12.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1377.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1321.7 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.