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 | -452.945721 |
Energy at 298.15K | -452.946817 |
HF Energy | -452.518194 |
Nuclear repulsion energy | 44.989101 |
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' | 3374 | 3203 | 1.06 | |||
2 | A' | 1230 | 1168 | 26.57 | |||
3 | A' | 1018 | 967 | 11.07 |
A | B | C |
---|---|---|
19.33850 | 0.63654 | 0.61625 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.041 | 1.044 | 0.000 |
S2 | 0.041 | -0.541 | 0.000 |
H3 | -0.938 | 1.351 | 0.000 |
N1 | S2 | H3 | |
---|---|---|---|
N1 | 1.5846 | 1.0256 | S2 | 1.5846 | 2.1300 | H3 | 1.0256 | 2.1300 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | H3 | 107.440 |