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 | -527.265287 |
Energy at 298.15K | -527.266134 |
HF Energy | -526.752629 |
Nuclear repulsion energy | 87.788957 |
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' | 1668 | 1597 | 532.16 | |||
2 | A' | 780 | 746 | 52.47 | |||
3 | A' | 521 | 499 | 1.66 |
A | B | C |
---|---|---|
7.28118 | 0.21625 | 0.21001 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.632 | 0.000 |
S2 | -0.511 | -0.892 | 0.000 |
O3 | 1.021 | 1.231 | 0.000 |
N1 | S2 | O3 | |
---|---|---|---|
N1 | 1.6069 | 1.1839 | S2 | 1.6069 | 2.6177 | O3 | 1.1839 | 2.6177 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | O3 | 138.935 |