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 | -450.388567 |
Energy at 298.15K | -450.389622 |
HF Energy | -450.183212 |
Nuclear repulsion energy | 42.010803 |
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' | 3067 | 2972 | 16.74 | |||
2 | A' | 1266 | 1227 | 27.00 | |||
3 | A' | 835 | 809 | 4.27 |
A | B | C |
---|---|---|
18.59139 | 0.54979 | 0.53400 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.042 | 1.123 | 0.000 |
S2 | 0.042 | -0.582 | 0.000 |
H3 | -0.956 | 1.457 | 0.000 |
N1 | S2 | H3 | |
---|---|---|---|
N1 | 1.7050 | 1.0523 | S2 | 1.7050 | 2.2700 | H3 | 1.0523 | 2.2700 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | H3 | 108.500 |