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' |
3208 |
3049 |
3.35 |
73.94 |
0.25 |
0.40 |
2 |
A' |
1361 |
1294 |
22.81 |
5.79 |
0.73 |
0.85 |
3 |
A' |
1118 |
1063 |
184.91 |
1.64 |
0.67 |
0.80 |
4 |
A' |
641 |
609 |
23.17 |
9.59 |
0.13 |
0.24 |
5 |
A' |
368 |
350 |
0.45 |
4.66 |
0.23 |
0.37 |
6 |
A' |
176 |
167 |
0.00 |
4.15 |
0.52 |
0.68 |
7 |
A" |
1235 |
1174 |
102.54 |
3.47 |
0.75 |
0.86 |
8 |
A" |
738 |
702 |
187.31 |
4.79 |
0.75 |
0.86 |
9 |
A" |
307 |
292 |
0.01 |
2.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4577.0 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 4349.0 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.