![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
Atomic number questionable - set to 1 | |
You are here: Home > Geometry > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries |
A | B | C |
---|---|---|
0.12211 | 0.08199 | 0.07199 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCCl | 1.799 | 1 | 2 | 1987Kuchitsu(II/15) | |||
rCC | 1.523 | 1 | 4 | 1987Kuchitsu(II/15) | |||
rCH | 1.101 | 4 | 6 | 1987Kuchitsu(II/15) | |||
aClCCl | 108.3 | 2 | 1 | 3 | 1987Kuchitsu(II/15) | ||
aCCC | 113 | 4 | 1 | 5 | 1987Kuchitsu(II/15) | ||
aHCH | 107.2 | 6 | 4 | 8 | 1987Kuchitsu(II/15) | ||
aCCCl | 108.9 | 2 | 1 | 4 | 1987Kuchitsu(II/15) | ||
aHCC | 111.65 | 1 | 4 | 6 | 1987Kuchitsu(II/15) | from symmetry |
Bond Type | Count |
---|---|
H-C | 6 |
C-C | 2 |
C-Cl | 2 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0001 | 0.3336 | 0.0001 |
Cl2 | -1.4570 | -0.7216 | -0.0026 |
Cl3 | 1.4594 | -0.7184 | -0.0002 |
C4 | 0.0002 | 1.1776 | -1.2676 |
C5 | -0.0044 | 1.1707 | 1.2724 |
H6 | 0.0034 | 0.5510 | -2.1729 |
H7 | -0.8925 | 1.8190 | 1.3289 |
H8 | 0.8849 | 1.8308 | -1.3206 |
H9 | -0.8877 | 1.8262 | -1.3239 |
H10 | -0.0044 | 0.5391 | 2.1742 |
H11 | 0.8801 | 1.8236 | 1.3321 |
C1 | Cl2 | Cl3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7990 | 1.7990 | 1.5230 | 1.5230 | 2.1838 | 2.1838 | 2.1838 | 2.1838 | 2.1838 | 2.1838 | |
Cl2 | 1.7990 | 2.9164 | 2.7076 | 2.7049 | 2.9091 | 2.9234 | 3.7063 | 2.9260 | 2.9047 | 3.7042 | |
Cl3 | 1.7990 | 2.9164 | 2.7076 | 2.7076 | 2.9072 | 3.7063 | 2.9279 | 3.7063 | 2.9072 | 2.9279 | |
C4 | 1.5230 | 2.7076 | 2.7076 | 2.5400 | 1.1010 | 2.8196 | 1.1010 | 1.1010 | 3.5006 | 2.8196 | |
C5 | 1.5230 | 2.7049 | 2.7076 | 2.5400 | 3.5006 | 1.1010 | 2.8196 | 2.8196 | 1.1010 | 1.1010 | |
H6 | 2.1838 | 2.9091 | 2.9072 | 1.1010 | 3.5006 | 3.8306 | 1.7724 | 1.7724 | 4.3471 | 3.8306 | |
H7 | 2.1838 | 2.9234 | 3.7063 | 2.8196 | 1.1010 | 3.8306 | 3.1905 | 2.6528 | 1.7724 | 1.7726 | |
H8 | 2.1838 | 3.7063 | 2.9279 | 1.1010 | 2.8196 | 1.7724 | 3.1905 | 1.7726 | 3.8306 | 2.6528 | |
H9 | 2.1838 | 2.9260 | 3.7063 | 1.1010 | 2.8196 | 1.7724 | 2.6528 | 1.7726 | 3.8306 | 3.1905 | |
H10 | 2.1838 | 2.9047 | 2.9072 | 3.5006 | 1.1010 | 4.3471 | 1.7724 | 3.8306 | 3.8306 | 1.7724 | |
H11 | 2.1838 | 3.7042 | 2.9279 | 2.8196 | 1.1010 | 3.8306 | 1.7726 | 2.6528 | 3.1905 | 1.7724 |
squib | reference | DOI |
---|---|---|
1987Kuchitsu(II/15) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987. | |
1995Tak/Sug:267-272 | H Takeo, M Sugie, C Matsumura "Molecular structures of 2,2-dihalogenopropanes by microwave spectroscopy: CH3CF2CH3, CH3CClzCH3, and CH3CC1FCH3" J. Mol. Struct. Volumes 352–353, 1995, 267-272 | 10.1016/0022-2860(95)08832-G |
Got a better number? Please email us at
[email protected]
Browse | |
---|---|
Previous | Next |