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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| A | B | C |
|---|---|---|
| 0.36823 | 0.32308 | 0.17752 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCC | 1.503 | 1 | 2 | 1959Pie/Kri:875 | |||
| rCF | 1.348 | 1 | 4 | 1959Pie/Kri:875 | |||
| rCO | 1.181 | 1 | 3 | 1959Pie/Kri:875 | |||
| rCH | 1.084 | 2 | 5 | 1959Pie/Kri:875 | |||
| aCCF | 110.3 | 2 | 1 | 4 | 1959Pie/Kri:875 | ||
| aCCO | 128.35 | 2 | 1 | 3 | 1959Pie/Kri:875 | ||
| aHCC | 110.4 | 1 | 2 | 5 | 1959Pie/Kri:875 | ||
| aHCH | 110.85 | 5 | 2 | 6 | 1959Pie/Kri:875 | ||
| Bond Type | Count |
|---|---|
| C-C | 1 |
| C-F | 1 |
| C=O | 1 |
| H-C | 3 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.1904 | 0.0000 |
| C2 | 0.9884 | -0.9419 | 0.0000 |
| O3 | 0.2158 | 1.3515 | 0.0000 |
| F4 | -1.2600 | -0.2887 | 0.0000 |
| H5 | 2.0023 | -0.5584 | 0.0000 |
| H6 | 0.8401 | -1.5729 | 0.8688 |
| H7 | 0.8401 | -1.5729 | -0.8688 |
| C1 | C2 | O3 | F4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5030 | 1.1810 | 1.3480 | 2.1377 | 2.1377 | 2.1377 | |
| C2 | 1.5030 | 2.4200 | 2.3414 | 1.0840 | 1.0840 | 1.0840 | |
| O3 | 1.1810 | 2.4200 | 2.2064 | 2.6152 | 3.1140 | 3.1140 | |
| F4 | 1.3480 | 2.3414 | 2.2064 | 3.2734 | 2.6104 | 2.6104 | |
| H5 | 2.1377 | 1.0840 | 2.6152 | 3.2734 | 1.7705 | 1.7705 | |
| H6 | 2.1377 | 1.0840 | 3.1140 | 2.6104 | 1.7705 | 1.7377 | |
| H7 | 2.1377 | 1.0840 | 3.1140 | 2.6104 | 1.7705 | 1.7377 |
| squib | reference | DOI |
|---|---|---|
| 1959Pie/Kri:875 | Pierce, Krisher, Microwave Spectrum, Internal Barrier, Structure, Conformation, and Dipole Moment of Acetyl Fluoride, J. Chem. Phys., Vol. 31, #4, pgs. 875-882 | 10.1063/1.1730542 |
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