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 | -527.837583 |
Energy at 298.15K | |
HF Energy | -526.816163 |
Nuclear repulsion energy | 97.689249 |
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' | 1299 | 1299 | 113.70 | |||
2 | A' | 1063 | 1063 | 15.49 | |||
3 | A' | 352 | 352 | 38.36 |
A | B | C |
---|---|---|
2.20358 | 0.33555 | 0.29121 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.341 | 0.000 |
N2 | 1.379 | -0.263 | 0.000 |
O3 | -1.207 | -0.453 | 0.000 |
S1 | N2 | O3 | |
---|---|---|---|
S1 | 1.5054 | 1.4445 | N2 | 1.5054 | 2.5927 | O3 | 1.4445 | 2.5927 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | O3 | 123.005 |