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 | -527.208468 |
Energy at 298.15K | -527.209347 |
HF Energy | -526.729372 |
Nuclear repulsion energy | 87.789722 |
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' | 523 | 500 | 0.33 | |||
2 | A' | 1917 | 1834 | 454.76 | |||
3 | A' | 861 | 824 | 70.39 |
A | B | C |
---|---|---|
7.34138 | 0.21616 | 0.20998 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.629 | 0.000 |
S2 | -0.511 | -0.892 | 0.000 |
O3 | 1.021 | 1.233 | 0.000 |
N1 | S2 | O3 | |
---|---|---|---|
N1 | 1.6042 | 1.1862 | S2 | 1.6042 | 2.6190 | O3 | 1.1862 | 2.6190 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | O3 | 139.143 |