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 |
3532 |
3332 |
2.63 |
133.94 |
0.01 |
0.02 |
2 |
A1 |
1033 |
974 |
157.28 |
3.72 |
0.69 |
0.81 |
3 |
E |
3676 |
3468 |
9.44 |
34.95 |
0.75 |
0.86 |
3 |
E |
3676 |
3468 |
9.44 |
34.95 |
0.75 |
0.86 |
4 |
E |
1673 |
1578 |
17.80 |
1.76 |
0.75 |
0.86 |
4 |
E |
1673 |
1578 |
17.80 |
1.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7630.9 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 7199.0 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.