Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
865 |
826 |
49.95 |
10.89 |
0.22 |
0.36 |
| 2 |
A1 |
337 |
322 |
16.28 |
1.67 |
0.72 |
0.83 |
| 3 |
B2 |
880 |
841 |
76.73 |
7.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1041.0 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 994.0 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.