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 | -527.450220 |
Energy at 298.15K | -527.450995 |
HF Energy | -526.806903 |
Nuclear repulsion energy | 98.757797 |
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' | 1340 | 1340 | 248.97 | |||
2 | A' | 1011 | 1011 | 41.89 | |||
3 | A' | 382 | 382 | 42.94 |
A | B | C |
---|---|---|
2.19848 | 0.34545 | 0.29854 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.342 | 0.000 |
N2 | 1.357 | -0.243 | 0.000 |
O3 | -1.187 | -0.471 | 0.000 |
S1 | N2 | O3 | |
---|---|---|---|
S1 | 1.4780 | 1.4394 | N2 | 1.4780 | 2.5546 | O3 | 1.4394 | 2.5546 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | O3 | 122.238 |