Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
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' |
3492 |
3292 |
38.56 |
58.48 |
0.15 |
0.27 |
2 |
A' |
1038 |
979 |
39.74 |
1.75 |
0.45 |
0.62 |
3 |
A' |
651 |
614 |
2.35 |
14.67 |
0.06 |
0.12 |
4 |
A' |
304 |
287 |
0.05 |
5.56 |
0.36 |
0.53 |
5 |
A" |
1368 |
1290 |
0.96 |
1.15 |
0.75 |
0.86 |
6 |
A" |
755 |
712 |
28.10 |
4.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3804.0 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 3586.1 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.