Vibrational Frequencies calculated at MP2=FULL/TZVP
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' |
1186 |
1130 |
273.93 |
0.86 |
0.40 |
0.57 |
2 |
A' |
652 |
621 |
15.61 |
11.10 |
0.07 |
0.14 |
3 |
A' |
484 |
461 |
1.01 |
2.45 |
0.51 |
0.68 |
4 |
A' |
293 |
279 |
0.00 |
5.10 |
0.62 |
0.76 |
5 |
A" |
945 |
900 |
322.77 |
1.98 |
0.75 |
0.86 |
6 |
A" |
393 |
374 |
0.54 |
3.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1976.3 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1882.8 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.