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 | -527.317260 |
Energy at 298.15K | -527.318019 |
HF Energy | -526.811702 |
Nuclear repulsion energy | 97.952575 |
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' | 1332 | 1332 | 229.97 | |||
2 | A' | 886 | 886 | 43.15 | |||
3 | A' | 394 | 394 | 39.26 |
A | B | C |
---|---|---|
1.92291 | 0.35062 | 0.29655 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.365 | 0.000 |
N2 | 1.350 | -0.306 | 0.000 |
O3 | -1.181 | -0.462 | 0.000 |
S1 | N2 | O3 | |
---|---|---|---|
S1 | 1.5078 | 1.4423 | N2 | 1.5078 | 2.5365 | O3 | 1.4423 | 2.5365 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | O3 | 118.573 |