Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-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' |
3761 |
3761 |
76.35 |
66.52 |
0.16 |
0.27 |
2 |
A' |
1253 |
1253 |
43.19 |
2.90 |
0.29 |
0.45 |
3 |
A' |
732 |
732 |
6.01 |
16.98 |
0.20 |
0.33 |
Unscaled Zero Point Vibrational Energy (zpe) 2872.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2872.9 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.