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 | -527.209643 |
Energy at 298.15K | -527.210300 |
HF Energy | -526.719422 |
Nuclear repulsion energy | 94.231879 |
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' | 1140 | 1087 | ||||
2 | A' | 999 | 952 | ||||
3 | A' | 291 | 278 |
A | B | C |
---|---|---|
2.29257 | 0.30453 | 0.26882 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.336 | 0.000 |
N2 | 1.443 | -0.210 | 0.000 |
O3 | -1.263 | -0.488 | 0.000 |
S1 | N2 | O3 | |
---|---|---|---|
S1 | 1.5430 | 1.5076 | N2 | 1.5430 | 2.7207 | O3 | 1.5076 | 2.7207 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | O3 | 126.213 |