Vibrational Frequencies calculated at MP2=FULL/STO-3G
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 |
3408 |
3029 |
0.29 |
86.70 |
0.14 |
0.24 |
2 |
A1 |
1897 |
1686 |
2.76 |
13.81 |
0.67 |
0.81 |
3 |
A1 |
1582 |
1406 |
0.72 |
10.16 |
0.54 |
0.70 |
4 |
B1 |
927 |
824 |
126.66 |
0.62 |
0.75 |
0.86 |
5 |
B2 |
3590 |
3191 |
42.20 |
56.53 |
0.75 |
0.86 |
6 |
B2 |
1313 |
1167 |
0.09 |
4.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6358.4 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5652.0 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.