Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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 |
3123 |
2933 |
0.00 |
138.81 |
0.00 |
0.00 |
| 2 |
E |
1603 |
1506 |
0.00 |
16.95 |
0.75 |
0.86 |
| 2 |
E |
1603 |
1506 |
0.00 |
16.95 |
0.75 |
0.86 |
| 3 |
T2 |
3270 |
3071 |
21.45 |
54.95 |
0.75 |
0.86 |
| 3 |
T2 |
3270 |
3071 |
21.45 |
54.95 |
0.75 |
0.86 |
| 3 |
T2 |
3270 |
3071 |
21.45 |
54.95 |
0.75 |
0.86 |
| 4 |
T2 |
1397 |
1312 |
15.01 |
1.45 |
0.75 |
0.86 |
| 4 |
T2 |
1397 |
1312 |
15.01 |
1.45 |
0.75 |
0.86 |
| 4 |
T2 |
1397 |
1312 |
15.01 |
1.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10164.2 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 9546.2 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.