Vibrational Frequencies calculated at MP2=FULL/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 |
A1' |
3416 |
3037 |
0.00 |
34.96 |
0.11 |
0.20 |
| 2 |
A2" |
479i |
426i |
26.08 |
0.00 |
0.00 |
0.00 |
| 3 |
E' |
3696 |
3285 |
0.09 |
12.88 |
0.75 |
0.86 |
| 3 |
E' |
3696 |
3285 |
0.09 |
12.88 |
0.75 |
0.86 |
| 4 |
E' |
1597 |
1419 |
0.50 |
8.74 |
0.75 |
0.86 |
| 4 |
E' |
1597 |
1419 |
0.50 |
8.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6761.5 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 6010.3 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.