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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -526.891304 |
Energy at 298.15K | -526.892117 |
HF Energy | -526.591682 |
Nuclear repulsion energy | 84.992696 |
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' | 1686 | 1686 | 689.55 | |||
2 | A' | 750 | 750 | 94.37 | |||
3 | A' | 492 | 492 | 0.66 |
A | B | C |
---|---|---|
6.90503 | 0.20204 | 0.19630 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.663 | 0.000 |
S2 | -0.517 | -0.932 | 0.000 |
O3 | 1.033 | 1.283 | 0.000 |
N1 | S2 | O3 | |
---|---|---|---|
N1 | 1.6765 | 1.2052 | S2 | 1.6765 | 2.7036 | O3 | 1.2052 | 2.7036 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | O3 | 138.922 |