Vibrational Frequencies calculated at MP2/3-21G*
| 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' |
3185 |
3030 |
3613.42 |
17673.42 |
0.64 |
0.78 |
| 2 |
A' |
2366 |
2251 |
11.56 |
530.17 |
0.70 |
0.82 |
| 3 |
A' |
1025 |
975 |
137.28 |
350.56 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 3288.1 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 3128.0 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.