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S1C2
Vibrational Frequencies calculated at AM1
Geometric Data calculated at AM1
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at AM1
| | hartrees |
| Energy at 0K | |
| Energy at 298.15K | 0.043784 |
| HF Energy | 0.043784 |
| Nuclear repulsion energy | 53.305264 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at AM1
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
2062 |
1966 |
1639.92 |
33.20 |
0.62 |
0.77 |
| 2 |
Σ |
887 |
846 |
71.12 |
67.66 |
0.55 |
0.71 |
| 3 |
Π |
919 |
876 |
223.59 |
308.80 |
0.75 |
0.86 |
| 3 |
Π |
491 |
468 |
0.95 |
5.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2179.5 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 2078.1 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.
Geometric Data calculated at AM1
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.000 |
0.000 |
-0.438 |
| S2 |
0.000 |
0.000 |
0.991 |
| O3 |
0.000 |
0.000 |
-1.599 |
Atom - Atom Distances (Å)
| |
N1 |
S2 |
O3 |
| N1 | | 1.4286 | 1.1613 |
S2 | 1.4286 | | 2.5899 | O3 | 1.1613 | 2.5899 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S2 |
N1 |
O3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability