Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -452.795490 |
Energy at 298.15K | -452.796588 |
HF Energy | -452.489700 |
Nuclear repulsion energy | 44.791931 |
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' | 3362 | 3195 | 2.04 | |||
2 | A' | 1281 | 1218 | 27.57 | |||
3 | A' | 1017 | 966 | 10.63 |
A | B | C |
---|---|---|
19.65597 | 0.63007 | 0.61050 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.039 | 1.024 | 0.000 |
S2 | 0.039 | -0.537 | 0.000 |
H3 | -0.903 | 1.429 | 0.000 |
N1 | S2 | H3 | |
---|---|---|---|
N1 | 1.5611 | 1.0252 | S2 | 1.5611 | 2.1801 | H3 | 1.0252 | 2.1801 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | H3 | 113.272 |