Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
| 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 |
2919 |
2800 |
266.00 |
|
|
|
| 2 |
A1 |
1462 |
1402 |
38.11 |
|
|
|
| 3 |
A1 |
1174 |
1125 |
281.43 |
|
|
|
| 4 |
A1 |
442 |
424 |
42.96 |
|
|
|
| 5 |
E |
2960 |
2839 |
136.56 |
|
|
|
| 5 |
E |
2960 |
2839 |
136.56 |
|
|
|
| 6 |
E |
1484 |
1423 |
0.21 |
|
|
|
| 6 |
E |
1484 |
1423 |
0.21 |
|
|
|
| 7 |
E |
1175 |
1126 |
0.07 |
|
|
|
| 7 |
E |
1175 |
1126 |
0.07 |
|
|
|
| 8 |
E |
101 |
97 |
45.19 |
|
|
|
| 8 |
E |
101 |
97 |
45.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8717.7 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8360.3 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.