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 | -610.409123 |
Energy at 298.15K | -610.410937 |
HF Energy | -609.666737 |
Nuclear repulsion energy | 111.212676 |
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 | 3762 | 3569 | ||||
2 | A | 1199 | 1137 | ||||
3 | A | 961 | 912 | ||||
4 | A | 587 | 557 | ||||
5 | A | 403 | 383 | ||||
6 | A | 306 | 290 |
A | B | C |
---|---|---|
1.13696 | 0.27161 | 0.22386 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.142 | -0.450 | 0.018 |
O2 | 1.401 | 0.321 | -0.119 |
O3 | -1.293 | 0.552 | -0.016 |
H4 | 1.547 | 0.661 | 0.777 |
Cl1 | O2 | O3 | H4 | |
---|---|---|---|---|
Cl1 | 1.7306 | 1.5267 | 2.1594 | O2 | 1.7306 | 2.7062 | 0.9686 | O3 | 1.5267 | 2.7062 | 2.9511 | H4 | 2.1594 | 0.9686 | 2.9511 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | H4 | 102.576 | O2 | Cl1 | O3 | 112.213 |