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 |
A1 |
864 |
824 |
49.89 |
10.91 |
0.22 |
0.36 |
| 2 |
A1 |
337 |
322 |
16.26 |
1.68 |
0.72 |
0.83 |
| 3 |
B2 |
879 |
839 |
76.70 |
7.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1039.8 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 992.5 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.