Vibrational Frequencies calculated at MP2/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 |
Σ |
2341 |
2220 |
1260.57 |
|
|
|
| 2 |
Σ |
1930 |
1830 |
11.63 |
|
|
|
| 3 |
Σ |
945 |
897 |
0.00 |
|
|
|
| 4 |
Π |
590 |
560 |
16.86 |
|
|
|
| 4 |
Π |
590 |
560 |
16.86 |
|
|
|
| 5 |
Π |
158 |
150 |
9.31 |
|
|
|
| 5 |
Π |
158 |
150 |
9.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3355.9 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 3182.8 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.