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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -588.892319 |
Energy at 298.15K | |
HF Energy | -588.575394 |
Nuclear repulsion energy | 81.193493 |
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' | 1740 | 1669 | 621.31 | |||
2 | A' | 571 | 548 | 50.48 | |||
3 | A' | 334 | 320 | 23.19 |
A | B | C |
---|---|---|
2.69532 | 0.17169 | 0.16141 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.546 | -0.992 | 0.000 |
N2 | 0.000 | 1.034 | 0.000 |
O3 | 1.159 | 1.203 | 0.000 |
Cl1 | N2 | O3 | |
---|---|---|---|
Cl1 | 2.0984 | 2.7796 | N2 | 2.0984 | 1.1717 | O3 | 2.7796 | 1.1717 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | N2 | O3 | 113.368 |