Vibrational Frequencies calculated at MP2/CEP-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 |
A' |
3564 |
3443 |
49.73 |
66.76 |
0.28 |
0.44 |
2 |
A' |
1860 |
1798 |
46.82 |
53.48 |
0.75 |
0.86 |
3 |
A' |
1310 |
1266 |
51.76 |
15.60 |
0.71 |
0.83 |
4 |
A' |
1202 |
1161 |
235.78 |
42.11 |
0.37 |
0.54 |
5 |
A' |
806 |
779 |
208.81 |
12.18 |
0.14 |
0.24 |
6 |
A' |
587 |
567 |
7.70 |
13.08 |
0.61 |
0.76 |
7 |
A' |
510 |
492 |
8.95 |
6.93 |
0.73 |
0.85 |
8 |
A" |
643 |
621 |
0.01 |
0.19 |
0.75 |
0.86 |
9 |
A" |
407 |
393 |
192.14 |
6.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5443.5 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5260.1 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.