Vibrational Frequencies calculated at MP2/cc-pVDZ
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 |
3227 |
3074 |
15.17 |
102.72 |
0.25 |
0.40 |
2 |
A |
1327 |
1264 |
71.72 |
4.18 |
0.73 |
0.85 |
3 |
A |
1198 |
1141 |
187.52 |
2.98 |
0.52 |
0.69 |
4 |
A |
891 |
849 |
42.41 |
4.33 |
0.68 |
0.81 |
5 |
A |
800 |
762 |
48.04 |
9.03 |
0.16 |
0.28 |
6 |
A |
413 |
393 |
1.54 |
3.21 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 3927.4 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 3740.9 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.