Vibrational Frequencies calculated at MP2/3-21G
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 |
1978 |
1888 |
225.40 |
106.87 |
0.18 |
0.31 |
2 |
Σ |
550 |
525 |
162.49 |
22.26 |
0.70 |
0.83 |
3 |
Π |
179 |
170 |
2.48 |
10.38 |
0.75 |
0.86 |
3 |
Π |
179 |
170 |
2.48 |
10.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1442.8 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1377.1 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.