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 |
A' |
3797 |
3583 |
49.26 |
47.73 |
0.20 |
0.34 |
2 |
A' |
1426 |
1345 |
65.14 |
2.65 |
0.51 |
0.67 |
3 |
A' |
980 |
924 |
1.63 |
7.24 |
0.20 |
0.33 |
Unscaled Zero Point Vibrational Energy (zpe) 3101.7 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 2926.1 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.