Vibrational Frequencies calculated at MP2=FULL/cc-pVQZ
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' |
1194 |
1142 |
231.08 |
1.01 |
0.73 |
0.84 |
2 |
A' |
639 |
612 |
8.89 |
11.49 |
0.05 |
0.10 |
3 |
A' |
480 |
460 |
0.57 |
1.62 |
0.42 |
0.59 |
4 |
A' |
291 |
279 |
0.00 |
2.78 |
0.59 |
0.74 |
5 |
A" |
960 |
919 |
288.14 |
1.22 |
0.75 |
0.86 |
6 |
A" |
391 |
374 |
0.59 |
1.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1977.8 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 1892.9 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.