Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -527.368650 |
Energy at 298.15K | |
HF Energy | -526.797933 |
Nuclear repulsion energy | 100.047052 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 1659 | 1579 | 22.95 | |||
2 | A' | 1274 | 1213 | 195.67 | |||
3 | A' | 208 | 198 | 24.69 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.283 | 0.000 |
N2 | 1.377 | -0.074 | 0.000 |
O3 | -1.205 | -0.502 | 0.000 |
S1 | N2 | O3 | |
---|---|---|---|
S1 | 1.4230 | 1.4387 | N2 | 1.4230 | 2.6179 | O3 | 1.4387 | 2.6179 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | O3 | 132.350 |