Vibrational Frequencies calculated at MP3/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 |
2430 |
2273 |
2170.97 |
|
|
|
| 2 |
Σ |
2075 |
1941 |
76.37 |
|
|
|
| 3 |
Σ |
995 |
931 |
0.37 |
|
|
|
| 4 |
Π |
575 |
538 |
47.79 |
|
|
|
| 4 |
Π |
575 |
538 |
47.79 |
|
|
|
| 5 |
Π |
145i |
136i |
0.42 |
|
|
|
| 5 |
Π |
145i |
136i |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3179.9 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 2973.9 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.