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 | -527.247052 |
Energy at 298.15K | -527.247703 |
HF Energy | -526.739423 |
Nuclear repulsion energy | 98.098274 |
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' | 1228 | 1191 | 0.00 | |||
2 | A' | 1090 | 1057 | 0.00 | |||
3 | A' | 268 | 260 | 0.00 |
A | B | C |
---|---|---|
2.87206 | 0.32082 | 0.28859 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.302 | 0.000 |
N2 | 1.398 | -0.117 | 0.000 |
O3 | -1.223 | -0.501 | 0.000 |
S1 | N2 | O3 | |
---|---|---|---|
S1 | 1.4592 | 1.4630 | N2 | 1.4592 | 2.6493 | O3 | 1.4630 | 2.6493 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | O3 | 130.073 |