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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -572.868871 |
Energy at 298.15K | -572.868387 |
HF Energy | -572.244355 |
Nuclear repulsion energy | 79.338831 |
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' | 1945 | 1850 | 452.28 | |||
2 | A' | 656 | 624 | 149.54 | |||
3 | A' | 401 | 381 | 22.58 |
A | B | C |
---|---|---|
5.35986 | 0.19830 | 0.19122 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.503 | -0.884 | 0.000 |
C2 | 0.000 | 0.813 | 0.000 |
O3 | 1.069 | 1.270 | 0.000 |
Cl1 | C2 | O3 | |
---|---|---|---|
Cl1 | 1.7699 | 2.6665 | C2 | 1.7699 | 1.1624 | O3 | 2.6665 | 1.1624 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | O3 | 129.663 |