Vibrational Frequencies calculated at MP4/TZVP
| 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 |
3479 |
3350 |
0.00 |
|
|
|
| 2 |
A1 |
2547 |
2452 |
0.00 |
|
|
|
| 3 |
A1 |
1183 |
1139 |
0.00 |
|
|
|
| 4 |
A1 |
181 |
174 |
0.00 |
|
|
|
| 5 |
E |
3612 |
3478 |
0.00 |
|
|
|
| 5 |
E |
3612 |
3478 |
0.00 |
|
|
|
| 6 |
E |
1652 |
1591 |
0.00 |
|
|
|
| 6 |
E |
1652 |
1591 |
0.00 |
|
|
|
| 7 |
E |
733 |
705 |
0.00 |
|
|
|
| 7 |
E |
733 |
705 |
0.00 |
|
|
|
| 8 |
E |
224 |
216 |
0.00 |
|
|
|
| 8 |
E |
224 |
216 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9915.5 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 9547.6 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.