Vibrational Frequencies calculated at MP2/cc-pVDZ
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 |
3118 |
2970 |
51.96 |
111.40 |
0.10 |
0.19 |
2 |
A1 |
1553 |
1479 |
4.84 |
7.49 |
0.73 |
0.84 |
3 |
A1 |
1141 |
1087 |
107.19 |
3.80 |
0.27 |
0.42 |
4 |
A1 |
535 |
510 |
5.37 |
1.82 |
0.71 |
0.83 |
5 |
A2 |
1293 |
1232 |
0.00 |
10.55 |
0.75 |
0.86 |
6 |
B1 |
3200 |
3048 |
62.86 |
50.50 |
0.75 |
0.86 |
7 |
B1 |
1198 |
1141 |
25.33 |
1.84 |
0.75 |
0.86 |
8 |
B2 |
1496 |
1425 |
39.95 |
3.55 |
0.75 |
0.86 |
9 |
B2 |
1154 |
1099 |
223.91 |
3.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7344.4 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 6995.6 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.