Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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 |
3093 |
2937 |
0.00 |
165.88 |
0.00 |
0.00 |
| 2 |
E |
1600 |
1519 |
0.00 |
11.51 |
0.75 |
0.86 |
| 2 |
E |
1600 |
1519 |
0.00 |
11.51 |
0.75 |
0.86 |
| 3 |
T2 |
3216 |
3053 |
15.89 |
48.91 |
0.75 |
0.86 |
| 3 |
T2 |
3216 |
3053 |
15.89 |
48.91 |
0.75 |
0.86 |
| 3 |
T2 |
3216 |
3053 |
15.89 |
48.91 |
0.75 |
0.86 |
| 4 |
T2 |
1358 |
1290 |
12.53 |
0.32 |
0.75 |
0.86 |
| 4 |
T2 |
1358 |
1290 |
12.53 |
0.32 |
0.75 |
0.86 |
| 4 |
T2 |
1358 |
1290 |
12.53 |
0.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10007.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 9501.0 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.