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 | -20.422947 |
Energy at 298.15K | -20.424038 |
HF Energy | -20.117004 |
Nuclear repulsion energy | 13.869075 |
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' | 3314 | 3157 | 3.65 | |||
2 | A' | 1255 | 1196 | 23.01 | |||
3 | A' | 993 | 946 | 10.79 |
A | B | C |
---|---|---|
18.85371 | 0.61567 | 0.59620 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.041 | 1.061 | 0.000 |
S2 | 0.041 | -0.550 | 0.000 |
H3 | -0.949 | 1.371 | 0.000 |
N1 | S2 | H3 | |
---|---|---|---|
N1 | 1.6115 | 1.0380 | S2 | 1.6115 | 2.1615 | H3 | 1.0380 | 2.1615 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | H3 | 107.352 |