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 | -452.934446 |
Energy at 298.15K | -452.935544 |
HF Energy | -452.489819 |
Nuclear repulsion energy | 44.819243 |
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' | 3366 | 3188 | 1.93 | |||
2 | A' | 1281 | 1213 | 27.86 | |||
3 | A' | 1019 | 965 | 10.74 |
A | B | C |
---|---|---|
19.69364 | 0.63082 | 0.61124 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.040 | 1.045 | 0.000 |
S2 | 0.040 | -0.544 | 0.000 |
H3 | -0.931 | 1.383 | 0.000 |
N1 | S2 | H3 | |
---|---|---|---|
N1 | 1.5893 | 1.0281 | S2 | 1.5893 | 2.1578 | H3 | 1.0281 | 2.1578 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | H3 | 109.174 |