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 |
---|---|---|
1.04530 | 0.18325 | 0.16553 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.510 | 1 | 2 | 1998Kuc | |||
rCCl | 1.789 | 2 | 6 | 1998Kuc | |||
rCH | 1.086 | 2 | 7 | 1998Kuc | next to Cl | ||
rCH | 1.090 | 1 | 3 | 1998Kuc | symmetric H | ||
rCH | 1.089 | 1 | 4 | 1998Kuc | |||
aCCCl | 111.02 | 1 | 2 | 6 | 1998Kuc | ||
aHCC | 110.53 | 2 | 1 | 4 | 1998Kuc | asymetric H on CH3 | |
aHCH | 108.26 | 4 | 1 | 5 | 1998Kuc | asymetric Hs on CH3 | |
aHCC | 109.3 | 2 | 1 | 3 | 1998Kuc | symmetric H on CH3 | |
aHCC | 111.81 | 1 | 2 | 7 | 1998Kuc | H on CH2Cl | |
aHCH | 108.99 | 7 | 2 | 8 | 1998Kuc | CH2Cl end |
Bond Type | Count |
---|---|
H-C | 5 |
C-C | 1 |
C-Cl | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.5949 | -0.3563 | -0.0000 |
C2 | 0.4757 | 0.6568 | -0.0004 |
H3 | 2.5527 | 0.1648 | 0.0000 |
H4 | 1.5351 | -0.9919 | -0.8828 |
H5 | 1.5347 | -0.9917 | 0.8828 |
Cl6 | -1.1206 | -0.1505 | -0.0005 |
H7 | 0.5089 | 1.2945 | -0.8790 |
H8 | 0.4949 | 1.2796 | 0.8893 |
C1 | C2 | H3 | H4 | H5 | Cl6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5096 | 1.0904 | 1.0894 | 1.0894 | 2.7232 | 2.1627 | 2.1627 | |
C2 | 1.5096 | 2.1345 | 2.1492 | 2.1492 | 1.7888 | 1.0862 | 1.0862 | |
H3 | 1.0904 | 2.1345 | 1.7756 | 1.7757 | 3.6868 | 2.4952 | 2.5037 | |
H4 | 1.0894 | 2.1492 | 1.7756 | 1.7656 | 2.9222 | 2.5062 | 3.0630 | |
H5 | 1.0894 | 2.1492 | 1.7757 | 1.7656 | 2.9221 | 3.0632 | 2.4981 | |
Cl6 | 2.7232 | 1.7888 | 3.6868 | 2.9222 | 2.9221 | 2.3484 | 2.3338 | |
H7 | 2.1627 | 1.0862 | 2.4952 | 2.5062 | 3.0632 | 2.3484 | 1.7685 | |
H8 | 2.1627 | 1.0862 | 2.5037 | 3.0630 | 2.4981 | 2.3338 | 1.7685 |
squib | reference | DOI |
---|---|---|
1962Sch/Jac:1245 | RH Schwendeman, GD Jacobs "MOLECULAR STRUCTURE OF ETHYL CHLORIDE" J. Chem. Phys. 36(5) 1245, 1962 | 10.1063/1.1732721 |
1998Kuc | K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 | 10.1007/978-3-642-45748-7 |
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