Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-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' |
3499 |
3367 |
51.44 |
127.20 |
0.26 |
0.41 |
2 |
A' |
2206 |
2123 |
335.39 |
14.69 |
0.43 |
0.60 |
3 |
A' |
1273 |
1225 |
11.85 |
37.04 |
0.21 |
0.34 |
4 |
A' |
1175 |
1130 |
201.92 |
2.10 |
0.14 |
0.25 |
5 |
A' |
519 |
499 |
15.37 |
0.39 |
0.22 |
0.35 |
6 |
A" |
573 |
551 |
2.31 |
0.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4622.0 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 4447.7 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.