Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
1728 |
1632 |
11.88 |
19.64 |
0.07 |
0.12 |
| 2 |
A1 |
831 |
785 |
138.45 |
32.31 |
0.31 |
0.48 |
| 3 |
B2 |
203 |
191 |
123.57 |
9.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1380.3 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1303.7 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.