Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3088 |
2913 |
0.00 |
23496.39 |
0.00 |
0.00 |
2 |
E |
1751 |
1652 |
0.00 |
62.18 |
0.75 |
0.86 |
2 |
E |
1751 |
1652 |
0.00 |
62.18 |
0.75 |
0.86 |
3 |
T2 |
3081 |
2907 |
28.07 |
1163.95 |
0.75 |
0.86 |
3 |
T2 |
3081 |
2907 |
28.07 |
1163.96 |
0.75 |
0.86 |
3 |
T2 |
3081 |
2907 |
28.07 |
1163.96 |
0.75 |
0.86 |
4 |
T2 |
1297 |
1223 |
395.15 |
984.58 |
0.75 |
0.86 |
4 |
T2 |
1297 |
1223 |
395.15 |
984.58 |
0.75 |
0.86 |
4 |
T2 |
1297 |
1223 |
395.15 |
984.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9862.0 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 9303.8 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.