Vibrational Frequencies calculated at MP2/Def2TZVPP
| 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 |
2928 |
2786 |
254.51 |
|
|
|
| 2 |
A1 |
1496 |
1423 |
56.04 |
|
|
|
| 3 |
A1 |
1198 |
1140 |
282.33 |
|
|
|
| 4 |
A1 |
460 |
437 |
44.39 |
|
|
|
| 5 |
E |
2960 |
2816 |
139.00 |
|
|
|
| 5 |
E |
2960 |
2816 |
139.00 |
|
|
|
| 6 |
E |
1508 |
1435 |
1.28 |
|
|
|
| 6 |
E |
1508 |
1435 |
1.28 |
|
|
|
| 7 |
E |
1197 |
1139 |
0.22 |
|
|
|
| 7 |
E |
1197 |
1139 |
0.22 |
|
|
|
| 8 |
E |
112 |
106 |
41.69 |
|
|
|
| 8 |
E |
112 |
106 |
41.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8816.8 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 8389.2 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.