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 |
A1 |
3344 |
2915 |
0.00 |
34.90 |
0.00 |
0.00 |
| 2 |
E |
1810 |
1578 |
0.00 |
20.05 |
0.75 |
0.86 |
| 2 |
E |
1810 |
1578 |
0.00 |
20.05 |
0.75 |
0.86 |
| 3 |
T2 |
3601 |
3140 |
1.34 |
18.18 |
0.75 |
0.86 |
| 3 |
T2 |
3601 |
3140 |
1.34 |
18.18 |
0.75 |
0.86 |
| 3 |
T2 |
3601 |
3140 |
1.34 |
18.18 |
0.75 |
0.86 |
| 4 |
T2 |
1577 |
1375 |
5.44 |
3.82 |
0.75 |
0.86 |
| 4 |
T2 |
1577 |
1375 |
5.44 |
3.82 |
0.75 |
0.86 |
| 4 |
T2 |
1577 |
1375 |
5.44 |
3.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11248.2 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 9807.3 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.