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 | -527.217023 |
Energy at 298.15K | |
HF Energy | -526.726071 |
Nuclear repulsion energy | 94.520762 |
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' | 1152 | 1119 | ||||
2 | A' | 959 | 931 | ||||
3 | A' | 291 | 283 |
A | B | C |
---|---|---|
2.15059 | 0.31123 | 0.27189 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.346 | 0.000 |
N2 | 1.430 | -0.241 | 0.000 |
O3 | -1.251 | -0.481 | 0.000 |
S1 | N2 | O3 | |
---|---|---|---|
S1 | 1.5455 | 1.4997 | N2 | 1.5455 | 2.6916 | O3 | 1.4997 | 2.6916 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | O3 | 124.213 |