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 |
A' |
2887 |
2756 |
112.53 |
147.83 |
0.35 |
0.52 |
| 2 |
A' |
1502 |
1433 |
13.86 |
17.99 |
0.72 |
0.84 |
| 3 |
A' |
1048 |
1000 |
14.12 |
4.24 |
0.50 |
0.67 |
Unscaled Zero Point Vibrational Energy (zpe) 2718.4 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 2594.7 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.