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 | -634.272600 |
Energy at 298.15K | -634.273441 |
HF Energy | -633.658544 |
Nuclear repulsion energy | 104.453736 |
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' | 1049 | 970 | 32.99 | |||
2 | A' | 825 | 762 | 0.20 | |||
3 | A' | 423 | 390 | 1.71 |
A | B | C |
---|---|---|
1.80242 | 0.21864 | 0.19499 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.722 | -0.683 | 0.000 |
O2 | 0.000 | 0.799 | 0.000 |
F3 | 1.363 | 0.580 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.6488 | 2.4380 | O2 | 1.6488 | 1.3807 | F3 | 2.4380 | 1.3807 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 106.836 |