Vibrational Frequencies calculated at MP2/daug-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 |
3128 |
3128 |
37.72 |
113.82 |
0.06 |
0.12 |
2 |
A1 |
1528 |
1528 |
0.40 |
3.06 |
0.74 |
0.85 |
3 |
A1 |
1096 |
1096 |
96.81 |
7.71 |
0.10 |
0.19 |
4 |
A1 |
512 |
512 |
4.82 |
1.28 |
0.56 |
0.72 |
5 |
A2 |
1268 |
1268 |
0.00 |
4.06 |
0.75 |
0.86 |
6 |
B1 |
3221 |
3221 |
23.65 |
37.83 |
0.75 |
0.86 |
7 |
B1 |
1177 |
1177 |
15.69 |
0.63 |
0.75 |
0.86 |
8 |
B2 |
1451 |
1451 |
11.55 |
0.65 |
0.75 |
0.86 |
9 |
B2 |
1075 |
1075 |
258.58 |
2.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7227.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7227.0 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.