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 |
3852 |
3669 |
6.57 |
68.37 |
0.16 |
0.28 |
2 |
A1 |
1678 |
1598 |
56.99 |
5.83 |
0.52 |
0.69 |
3 |
B2 |
3971 |
3783 |
32.66 |
33.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4750.3 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 4524.6 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.