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 |
A1 |
1042 |
1042 |
16.43 |
39.60 |
0.12 |
0.21 |
2 |
A1 |
473 |
473 |
23.91 |
3.01 |
0.59 |
0.74 |
3 |
B2 |
1209 |
1209 |
162.47 |
10.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1362.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1362.2 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.