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 | -527.452831 |
Energy at 298.15K | -527.453689 |
HF Energy | -526.787895 |
Nuclear repulsion energy | 88.476149 |
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' | 1735 | 1645 | 595.11 | |||
2 | A' | 817 | 774 | 55.35 | |||
3 | A' | 512 | 485 | 2.10 |
A | B | C |
---|---|---|
8.01363 | 0.21827 | 0.21248 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.617 | 0.000 |
S2 | -0.496 | -0.893 | 0.000 |
O3 | 0.992 | 1.247 | 0.000 |
N1 | S2 | O3 | |
---|---|---|---|
N1 | 1.5896 | 1.1755 | S2 | 1.5896 | 2.6071 | O3 | 1.1755 | 2.6071 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | O3 | 140.611 |