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' |
1164 |
1109 |
277.15 |
1.00 |
0.47 |
0.64 |
2 |
A' |
670 |
638 |
17.17 |
12.92 |
0.07 |
0.13 |
3 |
A' |
477 |
455 |
1.08 |
3.45 |
0.40 |
0.57 |
4 |
A' |
285 |
271 |
0.02 |
5.17 |
0.61 |
0.76 |
5 |
A" |
949 |
904 |
336.14 |
2.24 |
0.75 |
0.86 |
6 |
A" |
379 |
361 |
0.58 |
3.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1961.2 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 1868.7 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.