Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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' |
2719 |
2575 |
125.46 |
278.05 |
0.49 |
0.66 |
| 2 |
A' |
1952 |
1849 |
70.27 |
137.08 |
0.74 |
0.85 |
| 3 |
A' |
1139 |
1079 |
52.81 |
12.91 |
0.52 |
0.68 |
Unscaled Zero Point Vibrational Energy (zpe) 2905.3 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 2751.6 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.