Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
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' |
3502 |
3292 |
34.98 |
55.92 |
0.21 |
0.34 |
2 |
A' |
1050 |
987 |
44.00 |
3.11 |
0.71 |
0.83 |
3 |
A' |
649 |
610 |
1.24 |
13.90 |
0.06 |
0.12 |
4 |
A' |
301 |
283 |
0.06 |
5.84 |
0.42 |
0.59 |
5 |
A" |
1358 |
1276 |
1.19 |
1.86 |
0.75 |
0.86 |
6 |
A" |
746 |
701 |
35.20 |
5.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3803.3 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 3574.7 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.