Vibrational Frequencies calculated at MP2=FULL/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 |
2922 |
2784 |
288.40 |
|
|
|
| 2 |
A1 |
1524 |
1452 |
83.41 |
|
|
|
| 3 |
A1 |
1204 |
1147 |
288.19 |
|
|
|
| 4 |
A1 |
455 |
434 |
38.58 |
|
|
|
| 5 |
E |
2954 |
2814 |
175.84 |
|
|
|
| 5 |
E |
2954 |
2814 |
175.84 |
|
|
|
| 6 |
E |
1509 |
1437 |
2.77 |
|
|
|
| 6 |
E |
1509 |
1437 |
2.77 |
|
|
|
| 7 |
E |
1208 |
1151 |
0.14 |
|
|
|
| 7 |
E |
1208 |
1151 |
0.14 |
|
|
|
| 8 |
E |
120 |
115 |
48.48 |
|
|
|
| 8 |
E |
120 |
115 |
48.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8843.7 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 8425.4 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.