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 |
A' |
3148 |
2991 |
14.88 |
103.61 |
0.09 |
0.16 |
2 |
A' |
1518 |
1442 |
0.65 |
9.69 |
0.71 |
0.83 |
3 |
A' |
1345 |
1278 |
90.05 |
2.78 |
0.31 |
0.48 |
4 |
A' |
1109 |
1054 |
196.06 |
3.95 |
0.70 |
0.82 |
5 |
A' |
585 |
555 |
42.26 |
23.00 |
0.29 |
0.45 |
6 |
A' |
275 |
262 |
0.35 |
5.52 |
0.43 |
0.60 |
7 |
A" |
3236 |
3075 |
4.89 |
59.07 |
0.75 |
0.86 |
8 |
A" |
1278 |
1214 |
3.36 |
6.07 |
0.75 |
0.86 |
9 |
A" |
893 |
848 |
0.49 |
2.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6693.0 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 6359.7 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.