Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z
| 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' |
1859 |
1859 |
555.92 |
7.34 |
0.49 |
0.66 |
| 2 |
A' |
601 |
601 |
106.96 |
3.74 |
0.13 |
0.23 |
| 3 |
A' |
333 |
333 |
83.27 |
19.96 |
0.20 |
0.34 |
Unscaled Zero Point Vibrational Energy (zpe) 1396.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1396.6 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.