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' |
1115 |
1062 |
26.04 |
47.76 |
0.68 |
0.81 |
| 2 |
A' |
664 |
633 |
12.14 |
7.42 |
0.30 |
0.47 |
| 3 |
A' |
358 |
341 |
10.74 |
10.42 |
0.61 |
0.76 |
Unscaled Zero Point Vibrational Energy (zpe) 1068.6 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 1018.1 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.