Vibrational Frequencies calculated at MP2/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 |
Σ |
2361 |
2238 |
1262.46 |
|
|
|
| 2 |
Σ |
1943 |
1842 |
8.79 |
|
|
|
| 3 |
Σ |
952 |
903 |
0.01 |
|
|
|
| 4 |
Π |
547 |
519 |
28.36 |
|
|
|
| 4 |
Π |
547 |
519 |
28.36 |
|
|
|
| 5 |
Π |
64i |
60i |
3.71 |
|
|
|
| 5 |
Π |
64i |
60i |
3.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3111.6 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2949.5 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.