Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -535.183712 |
Energy at 298.15K | -535.184787 |
HF Energy | -534.839132 |
Nuclear repulsion energy | 49.948476 |
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' | 3683 | 3533 | ||||
2 | A' | 1318 | 1264 | ||||
3 | A' | 702 | 673 |
A | B | C |
---|---|---|
19.76356 | 0.48119 | 0.46975 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.037 | 1.126 | 0.000 |
H2 | -0.920 | 1.336 | 0.000 |
Cl3 | 0.037 | -0.609 | 0.000 |
O1 | H2 | Cl3 | |
---|---|---|---|
O1 | 0.9794 | 1.7352 | H2 | 0.9794 | 2.1676 | Cl3 | 1.7352 | 2.1676 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | Cl3 | 102.381 |
Electronic state