Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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' |
3566 |
3368 |
0.31 |
84.10 |
0.11 |
0.19 |
2 |
A' |
3162 |
2986 |
29.55 |
67.73 |
0.42 |
0.59 |
3 |
A' |
3067 |
2896 |
57.49 |
103.66 |
0.09 |
0.17 |
4 |
A' |
1686 |
1593 |
21.90 |
6.78 |
0.70 |
0.83 |
5 |
A' |
1536 |
1451 |
5.96 |
15.87 |
0.72 |
0.84 |
6 |
A' |
1486 |
1404 |
1.30 |
4.41 |
0.64 |
0.78 |
7 |
A' |
1205 |
1138 |
8.58 |
2.72 |
0.59 |
0.74 |
8 |
A' |
1093 |
1032 |
6.88 |
8.78 |
0.27 |
0.42 |
9 |
A' |
886 |
837 |
145.70 |
3.07 |
0.57 |
0.73 |
10 |
A" |
3660 |
3457 |
2.41 |
48.50 |
0.75 |
0.86 |
11 |
A" |
3204 |
3027 |
19.84 |
56.44 |
0.75 |
0.86 |
12 |
A" |
1555 |
1469 |
2.48 |
15.95 |
0.75 |
0.86 |
13 |
A" |
1373 |
1297 |
0.11 |
2.90 |
0.75 |
0.86 |
14 |
A" |
991 |
936 |
0.02 |
0.30 |
0.75 |
0.86 |
15 |
A" |
326 |
308 |
36.92 |
1.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14398.1 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 13599.0 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.