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 | -211.710582 |
Energy at 298.15K | -211.710296 |
HF Energy | -211.593794 |
Nuclear repulsion energy | 58.423033 |
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' | 1787 | 1701 | 124.49 | |||
2 | A' | 1021 | 972 | 112.98 | |||
3 | A' | 605 | 576 | 10.48 |
A | B | C |
---|---|---|
6.04360 | 0.35927 | 0.33911 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.044 | -0.464 | 0.000 |
C2 | 0.000 | 0.433 | 0.000 |
O3 | 1.175 | 0.197 | 0.000 |
F1 | C2 | O3 | |
---|---|---|---|
F1 | 1.3760 | 2.3152 | C2 | 1.3760 | 1.1981 | O3 | 2.3152 | 1.1981 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | C2 | O3 | 128.026 |