Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP
| 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' |
1243 |
1243 |
13.15 |
24.53 |
0.47 |
0.64 |
| 2 |
A' |
1119 |
1119 |
156.52 |
8.14 |
0.58 |
0.74 |
| 3 |
A' |
280 |
280 |
44.79 |
8.24 |
0.56 |
0.72 |
Unscaled Zero Point Vibrational Energy (zpe) 1321.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1321.1 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.