Vibrational Frequencies calculated at MP2=FULL/aug-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 |
3081 |
2932 |
0.00 |
222.81 |
0.00 |
0.00 |
| 2 |
E |
1599 |
1521 |
0.00 |
2.82 |
0.75 |
0.86 |
| 2 |
E |
1599 |
1521 |
0.00 |
2.82 |
0.75 |
0.86 |
| 3 |
T2 |
3203 |
3048 |
15.60 |
41.52 |
0.75 |
0.86 |
| 3 |
T2 |
3203 |
3048 |
15.60 |
41.52 |
0.75 |
0.86 |
| 3 |
T2 |
3203 |
3048 |
15.60 |
41.52 |
0.75 |
0.86 |
| 4 |
T2 |
1361 |
1295 |
11.41 |
0.02 |
0.75 |
0.86 |
| 4 |
T2 |
1361 |
1295 |
11.41 |
0.02 |
0.75 |
0.86 |
| 4 |
T2 |
1361 |
1295 |
11.41 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9985.4 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 9500.1 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.