Vibrational Frequencies calculated at MP2/6-31G**
| 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' |
3310 |
3100 |
1.49 |
92.20 |
0.25 |
0.40 |
| 2 |
A' |
663 |
621 |
15.56 |
4.22 |
0.62 |
0.77 |
| 3 |
A' |
532 |
498 |
12.06 |
9.12 |
0.03 |
0.07 |
| 4 |
A' |
194 |
182 |
0.03 |
3.20 |
0.48 |
0.65 |
| 5 |
A" |
1235 |
1156 |
64.29 |
3.12 |
0.75 |
0.86 |
| 6 |
A" |
774 |
725 |
123.91 |
1.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3353.8 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3140.8 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.