Vibrational Frequencies calculated at MP2/STO-3G
| 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' |
3774 |
3291 |
48.98 |
53.35 |
0.31 |
0.47 |
| 2 |
A' |
1426 |
1243 |
11.76 |
14.64 |
0.62 |
0.76 |
| 3 |
A' |
971 |
846 |
24.70 |
0.81 |
0.15 |
0.26 |
Unscaled Zero Point Vibrational Energy (zpe) 3085.4 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 2690.1 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.