Vibrational Frequencies calculated at B2PLYP=FULL/6-311+G(3df,2p)
| 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 |
1794 |
1794 |
21.88 |
35.59 |
0.05 |
0.09 |
| 2 |
A1 |
803 |
803 |
160.56 |
44.06 |
0.17 |
0.29 |
| 3 |
B2 |
178 |
178 |
108.67 |
12.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1387.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1387.1 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.