Vibrational Frequencies calculated at MP2/6-31G*
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' |
3356 |
3164 |
1.56 |
37.95 |
0.72 |
0.84 |
2 |
A' |
3283 |
3096 |
9.81 |
104.37 |
0.23 |
0.38 |
3 |
A' |
3250 |
3065 |
1.06 |
46.12 |
0.16 |
0.27 |
4 |
A' |
1744 |
1645 |
82.50 |
6.77 |
0.08 |
0.15 |
5 |
A' |
1461 |
1378 |
4.95 |
3.08 |
0.55 |
0.71 |
6 |
A' |
1366 |
1288 |
1.13 |
15.00 |
0.58 |
0.73 |
7 |
A' |
1200 |
1132 |
84.48 |
2.13 |
0.21 |
0.35 |
8 |
A' |
960 |
905 |
30.69 |
3.98 |
0.40 |
0.57 |
9 |
A' |
484 |
456 |
4.18 |
1.36 |
0.64 |
0.78 |
10 |
A" |
979 |
923 |
34.36 |
0.30 |
0.75 |
0.86 |
11 |
A" |
859 |
810 |
50.52 |
0.39 |
0.75 |
0.86 |
12 |
A" |
740 |
698 |
0.07 |
8.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9840.5 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 9279.6 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.