Vibrational Frequencies calculated at MP2/6-311G*
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 |
2973 |
2825 |
61.21 |
165.47 |
0.17 |
0.29 |
2 |
A1 |
1781 |
1692 |
64.06 |
1.47 |
0.58 |
0.74 |
3 |
A1 |
1571 |
1493 |
6.79 |
15.74 |
0.57 |
0.73 |
4 |
B1 |
1204 |
1144 |
3.82 |
1.91 |
0.75 |
0.86 |
5 |
B2 |
3045 |
2893 |
145.21 |
90.36 |
0.75 |
0.86 |
6 |
B2 |
1294 |
1230 |
12.37 |
4.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5933.5 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 5638.6 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.