Vibrational Frequencies calculated at MP3/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 |
3508 |
3325 |
10.83 |
|
|
|
| 2 |
A1 |
1337 |
1267 |
30.24 |
|
|
|
| 3 |
A1 |
597 |
566 |
8.75 |
|
|
|
| 4 |
E |
3620 |
3431 |
65.91 |
|
|
|
| 4 |
E |
3620 |
3431 |
65.91 |
|
|
|
| 5 |
E |
1665 |
1578 |
28.28 |
|
|
|
| 5 |
E |
1665 |
1578 |
28.28 |
|
|
|
| 6 |
E |
831 |
788 |
30.89 |
|
|
|
| 6 |
E |
831 |
788 |
30.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8835.7 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8375.4 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.