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 |
A' |
1429 |
1365 |
326.31 |
14.68 |
0.44 |
0.61 |
| 2 |
A' |
518 |
495 |
59.19 |
7.67 |
0.26 |
0.41 |
| 3 |
A' |
288 |
275 |
37.90 |
15.39 |
0.41 |
0.58 |
Unscaled Zero Point Vibrational Energy (zpe) 1117.6 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1067.1 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.