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 | -535.229695 |
Energy at 298.15K | -535.230756 |
HF Energy | -534.870586 |
Nuclear repulsion energy | 49.645012 |
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' | 3775 | 3695 | ||||
2 | A' | 1238 | 1212 | ||||
3 | A' | 674 | 660 |
A | B | C |
---|---|---|
19.69565 | 0.47417 | 0.46302 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.037 | 1.138 | 0.000 |
H2 | -0.920 | 1.316 | 0.000 |
Cl3 | 0.037 | -0.613 | 0.000 |
O1 | H2 | Cl3 | |
---|---|---|---|
O1 | 0.9735 | 1.7503 | H2 | 0.9735 | 2.1532 | Cl3 | 1.7503 | 2.1532 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | Cl3 | 100.571 |