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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -452.916196 |
Energy at 298.15K | -452.917301 |
HF Energy | -452.518969 |
Nuclear repulsion energy | 45.166408 |
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' | 3384 | 3234 | 0.92 | |||
2 | A' | 1246 | 1190 | 35.69 | |||
3 | A' | 1068 | 1020 | 0.37 |
A | B | C |
---|---|---|
19.61881 | 0.64157 | 0.62126 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.041 | 1.038 | 0.000 |
S2 | 0.041 | -0.539 | 0.000 |
H3 | -0.932 | 1.362 | 0.000 |
N1 | S2 | H3 | |
---|---|---|---|
N1 | 1.5768 | 1.0251 | S2 | 1.5768 | 2.1354 | H3 | 1.0251 | 2.1354 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | H3 | 108.448 |