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 |
---|---|---|
0.26912 | 0.15247 | 0.10699 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.522 | 2 | 3 | 1963Tob/Sch:1014 | |||
rCCl | 1.798 | 1 | 2 | 1963Tob/Sch:1014 | |||
rCH | 1.091 | 2 | 5 | 1963Tob/Sch:1014 | on Cl carbon | ||
rCH | 1.092 | 3 | 6 | 1963Tob/Sch:1014 | methyl | ||
aCCC | 112.7 | 3 | 2 | 4 | 1963Tob/Sch:1014 | ||
aCCCl | 109.4 | 1 | 2 | 3 | 1963Tob/Sch:1014 | ||
aHCC | 109.9 | 3 | 2 | 5 | 1963Tob/Sch:1014 | to H on middle | |
aHCC | 110.9 | 2 | 4 | 9 | 1963Tob/Sch:1014 | CH3 alpha | |
aHCC | 109.7 | 2 | 3 | 6 | 1963Tob/Sch:1014 |
Bond Type | Count |
---|---|
C-C | 2 |
C-Cl | 1 |
H-C | 7 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 1.2286 | 0.0000 | 0.0409 |
C2 | -0.5128 | 0.0000 | -0.4021 |
C3 | -1.1695 | 1.2666 | 0.1222 |
C4 | -1.1695 | -1.2666 | 0.1222 |
H5 | -0.5303 | 0.0000 | -1.4929 |
H6 | -2.2184 | 1.2891 | -0.1796 |
H7 | -2.2184 | -1.2891 | -0.1796 |
H8 | -0.6664 | 2.1546 | -0.2588 |
H9 | -0.6664 | -2.1546 | -0.2588 |
H10 | -1.1136 | 1.2833 | 1.2203 |
H11 | -1.1136 | -1.2833 | 1.2203 |
Cl1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Cl1 | 1.7969 | 2.7133 | 2.7133 | 2.3337 | 3.6868 | 3.6868 | 2.8850 | 2.8850 | 2.9195 | 2.9195 | |
C2 | 1.7969 | 1.5200 | 1.5200 | 1.0909 | 2.1495 | 2.1495 | 2.1648 | 2.1648 | 2.1541 | 2.1541 | |
C3 | 2.7133 | 1.5200 | 2.5332 | 2.1497 | 1.0917 | 2.7790 | 1.0894 | 3.4789 | 1.0996 | 2.7769 | |
C4 | 2.7133 | 1.5200 | 2.5332 | 2.1497 | 2.7790 | 1.0917 | 3.4789 | 1.0894 | 2.7769 | 1.0996 | |
H5 | 2.3337 | 1.0909 | 2.1497 | 2.1497 | 2.4972 | 2.4972 | 2.4867 | 2.4867 | 3.0575 | 3.0575 | |
H6 | 3.6868 | 2.1495 | 1.0917 | 2.7790 | 2.4972 | 2.5782 | 1.7788 | 3.7781 | 1.7833 | 3.1301 | |
H7 | 3.6868 | 2.1495 | 2.7790 | 1.0917 | 2.4972 | 2.5782 | 3.7781 | 1.7788 | 3.1301 | 1.7833 | |
H8 | 2.8850 | 2.1648 | 1.0894 | 3.4789 | 2.4867 | 1.7788 | 3.7781 | 4.3092 | 1.7739 | 3.7692 | |
H9 | 2.8850 | 2.1648 | 3.4789 | 1.0894 | 2.4867 | 3.7781 | 1.7788 | 4.3092 | 3.7692 | 1.7739 | |
H10 | 2.9195 | 2.1541 | 1.0996 | 2.7769 | 3.0575 | 1.7833 | 3.1301 | 1.7739 | 3.7692 | 2.5666 | |
H11 | 2.9195 | 2.1541 | 2.7769 | 1.0996 | 3.0575 | 3.1301 | 1.7833 | 3.7692 | 1.7739 | 2.5666 |
squib | reference | DOI |
---|---|---|
1963Tob/Sch:1014 | Tobiason, Schwendeman, Microwave Spectrum, Molecular Structure, and Quadrupole Coupling Constants of 2-Chloropropane, J. of Chem. Phys., Vol. 40, #4, pgs. 1014-1021 | 10.1063/1.1725240 |
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