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 | -527.324970 |
Energy at 298.15K | -527.325860 |
HF Energy | -526.764446 |
Nuclear repulsion energy | 88.478732 |
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' | 1895 | 1770 | 601.16 | |||
2 | A' | 888 | 829 | 64.79 | |||
3 | A' | 528 | 493 | 0.30 |
A | B | C |
---|---|---|
7.43142 | 0.21971 | 0.21340 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.623 | 0.000 |
S2 | -0.509 | -0.883 | 0.000 |
O3 | 1.017 | 1.221 | 0.000 |
N1 | S2 | O3 | |
---|---|---|---|
N1 | 1.5888 | 1.1802 | S2 | 1.5888 | 2.5986 | O3 | 1.1802 | 2.5986 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | O3 | 139.118 |