Vibrational Frequencies calculated at MP2/SDD
| 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 |
2877 |
2777 |
19.47 |
47.00 |
0.17 |
0.29 |
| 2 |
Σ |
1131 |
1092 |
17.71 |
76.60 |
0.26 |
0.41 |
| 3 |
Π |
732 |
706 |
2.44 |
4.50 |
0.75 |
0.86 |
| 3 |
Π |
732 |
706 |
2.44 |
4.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2735.9 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2641.0 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.