Vibrational Frequencies calculated at MP2=FULL/6-31G*
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 |
3014 |
2839 |
50.92 |
148.92 |
0.16 |
0.28 |
2 |
A1 |
1792 |
1688 |
58.55 |
0.43 |
0.39 |
0.56 |
3 |
A1 |
1585 |
1493 |
5.04 |
16.65 |
0.55 |
0.71 |
4 |
B1 |
1213 |
1143 |
2.64 |
2.67 |
0.75 |
0.86 |
5 |
B2 |
3085 |
2907 |
137.86 |
71.84 |
0.75 |
0.86 |
6 |
B2 |
1297 |
1222 |
10.00 |
7.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5992.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5646.1 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.