Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3000 |
2849 |
33.64 |
|
|
|
| 2 |
A' |
1753 |
1665 |
248.05 |
|
|
|
| 3 |
A' |
1358 |
1289 |
8.08 |
|
|
|
| 4 |
A' |
1053 |
1000 |
82.99 |
|
|
|
| 5 |
A' |
491 |
466 |
39.06 |
|
|
|
| 6 |
A" |
1013 |
962 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4333.5 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 4115.5 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.