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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -610.147648 |
Energy at 298.15K | -610.149184 |
HF Energy | -609.564948 |
Nuclear repulsion energy | 106.237859 |
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 | 3722 | 3547 | ||||
2 | A | 1095 | 1044 | ||||
3 | A | 856 | 816 | ||||
4 | A | 437 | 416 | ||||
5 | A | 353 | 336 | ||||
6 | A | 247 | 235 |
A | B | C |
---|---|---|
1.11483 | 0.23967 | 0.20098 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.160 | -0.454 | 0.020 |
O2 | 1.507 | 0.314 | -0.117 |
O3 | -1.365 | 0.562 | -0.022 |
H4 | 1.589 | 0.707 | 0.774 |
Cl1 | O2 | O3 | H4 | |
---|---|---|---|---|
Cl1 | 1.8402 | 1.5769 | 2.2307 | O2 | 1.8402 | 2.8839 | 0.9777 | O3 | 1.5769 | 2.8839 | 3.0625 | H4 | 2.2307 | 0.9777 | 3.0625 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | H4 | 100.142 | O2 | Cl1 | O3 | 114.905 |