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 | -527.223378 |
Energy at 298.15K | -527.224206 |
HF Energy | -526.728732 |
Nuclear repulsion energy | 86.949220 |
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' | 1680 | 1612 | 477.43 | |||
2 | A' | 749 | 719 | 49.76 | |||
3 | A' | 508 | 487 | 1.17 |
A | B | C |
---|---|---|
7.06556 | 0.21209 | 0.20591 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.645 | 0.000 |
S2 | -0.512 | -0.904 | 0.000 |
O3 | 1.025 | 1.243 | 0.000 |
N1 | S2 | O3 | |
---|---|---|---|
N1 | 1.6319 | 1.1863 | S2 | 1.6319 | 2.6407 | O3 | 1.1863 | 2.6407 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | O3 | 138.568 |