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 | -527.397196 |
Energy at 298.15K | -527.398040 |
HF Energy | -526.786809 |
Nuclear repulsion energy | 87.986315 |
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' | 1666 | 1592 | 541.85 | |||
2 | A' | 788 | 753 | 51.80 | |||
3 | A' | 509 | 486 | 2.04 |
A | B | C |
---|---|---|
7.65412 | 0.21642 | 0.21047 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.625 | 0.000 |
S2 | -0.503 | -0.895 | 0.000 |
O3 | 1.006 | 1.243 | 0.000 |
N1 | S2 | O3 | |
---|---|---|---|
N1 | 1.6009 | 1.1812 | S2 | 1.6009 | 2.6174 | O3 | 1.1812 | 2.6174 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | O3 | 139.887 |