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 |
A1 |
857 |
816 |
102.51 |
7.34 |
0.23 |
0.38 |
2 |
A1 |
343 |
327 |
10.98 |
1.28 |
0.67 |
0.80 |
3 |
B2 |
852 |
812 |
155.73 |
6.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1026.0 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 977.3 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.