Vibrational Frequencies calculated at MP2/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 |
Σ |
2861 |
2725 |
21.37 |
64.73 |
0.16 |
0.28 |
| 2 |
Σ |
1201 |
1144 |
26.12 |
67.05 |
0.26 |
0.41 |
| 3 |
Π |
714 |
680 |
0.20 |
1.17 |
0.75 |
0.86 |
| 3 |
Π |
714 |
680 |
0.20 |
1.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2744.4 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2614.0 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.