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' |
3327 |
3161 |
1.95 |
38.54 |
0.71 |
0.83 |
2 |
A' |
3254 |
3093 |
9.83 |
105.80 |
0.27 |
0.42 |
3 |
A' |
3216 |
3056 |
0.96 |
55.87 |
0.18 |
0.31 |
4 |
A' |
1719 |
1634 |
97.16 |
10.46 |
0.04 |
0.07 |
5 |
A' |
1440 |
1368 |
4.85 |
2.99 |
0.51 |
0.68 |
6 |
A' |
1348 |
1281 |
2.63 |
13.16 |
0.56 |
0.72 |
7 |
A' |
1195 |
1136 |
95.11 |
1.41 |
0.30 |
0.46 |
8 |
A' |
956 |
909 |
34.91 |
3.63 |
0.39 |
0.56 |
9 |
A' |
486 |
462 |
4.33 |
1.70 |
0.66 |
0.79 |
10 |
A" |
972 |
924 |
43.11 |
0.56 |
0.75 |
0.86 |
11 |
A" |
846 |
804 |
56.01 |
1.32 |
0.75 |
0.86 |
12 |
A" |
739 |
703 |
1.25 |
4.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9748.9 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 9264.4 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.