Vibrational Frequencies calculated at MP2/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 |
3267 |
2848 |
4.95 |
46.48 |
0.15 |
0.27 |
2 |
A1 |
1800 |
1569 |
4.88 |
8.22 |
0.74 |
0.85 |
3 |
A1 |
1607 |
1401 |
0.30 |
7.03 |
0.70 |
0.82 |
4 |
B1 |
1130 |
985 |
3.55 |
0.59 |
0.75 |
0.86 |
5 |
B2 |
3399 |
2964 |
44.57 |
27.69 |
0.75 |
0.86 |
6 |
B2 |
1296 |
1130 |
18.95 |
4.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6249.5 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 5448.9 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.