Vibrational Frequencies calculated at MP2=FULL/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1726 |
1645 |
382.99 |
61.52 |
0.21 |
0.35 |
| 2 |
A' |
935 |
890 |
15.94 |
27.64 |
0.19 |
0.32 |
| 3 |
A' |
542 |
516 |
1.55 |
129.05 |
0.48 |
0.65 |
Unscaled Zero Point Vibrational Energy (zpe) 1601.3 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1525.5 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.