Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3648 |
3439 |
33.64 |
118.55 |
0.07 |
0.13 |
2 |
A1 |
2634 |
2483 |
98.70 |
133.37 |
0.08 |
0.15 |
3 |
A1 |
1656 |
1561 |
79.83 |
3.44 |
0.36 |
0.52 |
4 |
A1 |
1377 |
1298 |
66.90 |
16.59 |
0.04 |
0.08 |
5 |
A1 |
1175 |
1107 |
1.02 |
13.24 |
0.25 |
0.40 |
6 |
A2 |
873 |
823 |
0.00 |
0.89 |
0.75 |
0.86 |
7 |
B1 |
1035 |
975 |
26.52 |
0.29 |
0.75 |
0.86 |
8 |
B1 |
632 |
596 |
181.79 |
0.38 |
0.75 |
0.86 |
9 |
B2 |
3759 |
3543 |
39.49 |
41.75 |
0.75 |
0.86 |
10 |
B2 |
2718 |
2562 |
159.91 |
41.12 |
0.75 |
0.86 |
11 |
B2 |
1147 |
1081 |
34.91 |
0.40 |
0.75 |
0.86 |
12 |
B2 |
748 |
705 |
0.23 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10700.1 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 10087.0 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.