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 |
A1' |
487 |
467 |
0.00 |
9.16 |
0.04 |
0.08 |
2 |
A2" |
465 |
445 |
5.05 |
0.00 |
0.00 |
0.00 |
3 |
E' |
988 |
946 |
365.08 |
0.38 |
0.75 |
0.86 |
3 |
E' |
988 |
946 |
365.08 |
0.38 |
0.75 |
0.86 |
4 |
E' |
260 |
249 |
0.80 |
1.67 |
0.75 |
0.86 |
4 |
E' |
260 |
249 |
0.80 |
1.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1724.1 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 1650.2 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.