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' |
3566 |
3480 |
49.00 |
93.51 |
0.35 |
0.52 |
| 2 |
A' |
1168 |
1140 |
66.83 |
26.30 |
0.51 |
0.67 |
| 3 |
A' |
859 |
839 |
138.62 |
87.15 |
0.33 |
0.50 |
Unscaled Zero Point Vibrational Energy (zpe) 2796.7 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2729.6 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.