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 | -527.137805 |
Energy at 298.15K | -527.138501 |
HF Energy | -526.706492 |
Nuclear repulsion energy | 96.459403 |
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' | 1319 | 1248 | 388.68 | |||
2 | A' | 811 | 767 | 49.44 | |||
3 | A' | 360 | 341 | 45.40 |
A | B | C |
---|---|---|
1.91656 | 0.33739 | 0.28689 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.366 | 0.000 |
N2 | 1.376 | -0.298 | 0.000 |
O3 | -1.204 | -0.471 | 0.000 |
S1 | N2 | O3 | |
---|---|---|---|
S1 | 1.5275 | 1.4662 | N2 | 1.5275 | 2.5856 | O3 | 1.4662 | 2.5856 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | O3 | 119.453 |