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 | -528.051725 |
Energy at 298.15K | |
HF Energy | -527.727132 |
Nuclear repulsion energy | 97.196647 |
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' | 1265 | 1265 | 36.28 | |||
2 | A' | 1143 | 1143 | 59.64 | |||
3 | A' | 295 | 295 | 29.24 |
A | B | C |
---|---|---|
2.54365 | 0.32107 | 0.28508 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.319 | 0.000 |
N2 | 1.405 | -0.192 | 0.000 |
O3 | -1.230 | -0.470 | 0.000 |
S1 | N2 | O3 | |
---|---|---|---|
S1 | 1.4952 | 1.4607 | N2 | 1.4952 | 2.6497 | O3 | 1.4607 | 2.6497 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | O3 | 127.384 |