Vibrational Frequencies calculated at MP2/CEP-121G
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' |
3497 |
3413 |
6.66 |
66.12 |
0.38 |
0.55 |
2 |
A' |
1284 |
1253 |
62.91 |
7.11 |
0.75 |
0.86 |
3 |
A' |
866 |
846 |
0.07 |
3.88 |
0.27 |
0.43 |
Unscaled Zero Point Vibrational Energy (zpe) 2823.5 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2755.8 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.