Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
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 |
3154 |
2995 |
4.37 |
100.53 |
0.04 |
0.08 |
2 |
A1 |
1486 |
1411 |
0.12 |
6.20 |
0.67 |
0.80 |
3 |
A1 |
744 |
707 |
10.58 |
15.89 |
0.06 |
0.11 |
4 |
A1 |
290 |
275 |
0.44 |
3.28 |
0.39 |
0.56 |
5 |
A2 |
1195 |
1135 |
0.00 |
1.69 |
0.75 |
0.86 |
6 |
B1 |
3238 |
3075 |
0.86 |
44.67 |
0.75 |
0.86 |
7 |
B1 |
919 |
873 |
1.20 |
0.35 |
0.75 |
0.86 |
8 |
B2 |
1302 |
1237 |
37.33 |
0.01 |
0.75 |
0.86 |
9 |
B2 |
798 |
758 |
121.35 |
3.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6562.7 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 6232.6 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.