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' |
3543 |
3343 |
87.97 |
110.52 |
0.26 |
0.41 |
2 |
A' |
2324 |
2193 |
295.29 |
7.75 |
0.48 |
0.65 |
3 |
A' |
1261 |
1190 |
0.38 |
38.56 |
0.18 |
0.31 |
4 |
A' |
1136 |
1071 |
210.09 |
2.40 |
0.73 |
0.84 |
5 |
A' |
559 |
527 |
25.15 |
0.82 |
0.25 |
0.40 |
6 |
A" |
588 |
555 |
1.71 |
0.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4705.5 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 4439.2 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.