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 | -452.780201 |
Energy at 298.15K | -452.781293 |
HF Energy | -452.453814 |
Nuclear repulsion energy | 44.434674 |
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' | 3271 | 3138 | ||||
2 | A' | 1279 | 1227 | ||||
3 | A' | 998 | 957 |
A | B | C |
---|---|---|
19.17591 | 0.62044 | 0.60100 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.041 | 1.055 | 0.000 |
S2 | 0.041 | -0.548 | 0.000 |
H3 | -0.943 | 1.388 | 0.000 |
N1 | S2 | H3 | |
---|---|---|---|
N1 | 1.6032 | 1.0385 | S2 | 1.6032 | 2.1717 | H3 | 1.0385 | 2.1717 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | H3 | 108.699 |