Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries |
A | B | C |
---|---|---|
1.20318 | 0.31237 | 0.27351 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.505 | 1 | 2 | 1976Hellwege(II/7) | rs | ||
rCF | 1.398 | 1 | 3 | 1976Hellwege(II/7) | rs | ||
rCH | 1.095 | 1 | 4 | 1976Hellwege(II/7) | rs | ||
rCH | 1.090 | 2 | 7 | 1976Hellwege(II/7) | rs | ||
rCH | 1.091 | 2 | 6 | 1976Hellwege(II/7) | rs | ||
aCCF | 109.7 | 2 | 1 | 3 | 1976Hellwege(II/7) | rs | |
aHCF | 106.1 | 3 | 1 | 4 | 1976Hellwege(II/7) | rs | |
aHCC | 112.9 | 2 | 1 | 4 | 1976Hellwege(II/7) | rs | |
aHCH | 108.8 | 4 | 1 | 5 | 1976Hellwege(II/7) | rs | |
aHCC | 109.7 | 1 | 2 | 6 | 1976Hellwege(II/7) | rs | |
aHCH | 108.9 | 7 | 2 | 8 | 1976Hellwege(II/7) | rs | |
aHCH | 108.7 | 6 | 2 | 7 | 1976Hellwege(II/7) | rs | |
aHCC | 110.4 | 1 | 2 | 7 | by symmetry | ||
dHCCF | 118.03 | 3 | 2 | 1 | 4 | from symmetry | |
dHCCH | 119.77 | 6 | 1 | 2 | 7 | from symmetry |
Bond Type | Count |
---|---|
C-C | 1 |
C-F | 1 |
H-C | 5 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.5577 | 0.0000 |
C2 | 1.1298 | -0.4366 | 0.0000 |
F3 | -1.2233 | -0.1190 | 0.0000 |
H4 | -0.0067 | 1.1950 | 0.8904 |
H5 | -0.0067 | 1.1950 | -0.8904 |
H6 | 2.0845 | 0.0915 | 0.0000 |
H7 | 1.0799 | -1.0684 | 0.8868 |
H8 | 1.0799 | -1.0684 | -0.8868 |
C1 | C2 | F3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5050 | 1.3980 | 1.0950 | 1.0950 | 2.1360 | 2.1440 | 2.1440 | |
C2 | 1.5050 | 2.3744 | 2.1787 | 2.1787 | 1.0910 | 1.0900 | 1.0900 | |
F3 | 1.3980 | 2.3744 | 1.9999 | 1.9999 | 3.3145 | 2.6443 | 2.6443 | |
H4 | 1.0950 | 2.1787 | 1.9999 | 1.7808 | 2.5266 | 2.5107 | 3.0761 | |
H5 | 1.0950 | 2.1787 | 1.9999 | 1.7808 | 2.5266 | 3.0761 | 2.5107 | |
H6 | 2.1360 | 1.0910 | 3.3145 | 2.5266 | 2.5266 | 1.7723 | 1.7723 | |
H7 | 2.1440 | 1.0900 | 2.6443 | 2.5107 | 3.0761 | 1.7723 | 1.7736 | |
H8 | 2.1440 | 1.0900 | 2.6443 | 3.0761 | 2.5107 | 1.7723 | 1.7736 |
squib | reference | DOI |
---|---|---|
1955Kra/Dai:184 | J Kraitchman, BP Dailey "The Microwave Spectrum of Ethyl Fluoride" J. Chem. Phys. 23, 184, 1955 | 10.1063/1.1740525 |
1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. |
Got a better number? Please email us at
cccbdb@nist.gov
Browse | |
---|---|
Previous | Next |