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 |
---|---|---|
0.18892 | 0.08575 | 0.05897 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.383 | 2 | 3 | 1976Hellwege(II/7) | |||
rCC | 1.395 | 3 | 5 | 1976Hellwege(II/7) | |||
rCC | 1.397 | 5 | 7 | 1976Hellwege(II/7) | |||
rCF | 1.354 | 1 | 2 | 1976Hellwege(II/7) | |||
rCH | 1.081 | 3 | 8 | 1976Hellwege(II/7) | |||
rCH | 1.083 | 5 | 10 | 1976Hellwege(II/7) | |||
rCH | 1.080 | 7 | 12 | 1976Hellwege(II/7) | |||
aCCC | 123.4 | 3 | 2 | 4 | 1976Hellwege(II/7) | ||
aCCC | 117.9 | 2 | 3 | 5 | 1976Hellwege(II/7) | ||
aCCC | 120.5 | 3 | 5 | 7 | 1976Hellwege(II/7) | ||
aCCC | 119.8 | 5 | 7 | 6 | 1976Hellwege(II/7) | ||
aHCC | 120 | 2 | 3 | 8 | 1976Hellwege(II/7) | ||
aHCC | 119.9 | 7 | 5 | 10 | 1976Hellwege(II/7) |
Bond Type | Count |
---|---|
C-F | 1 |
H-C | 5 |
C:C | 6 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | 0.0000 | 0.0000 | -2.2030 |
C2 | 0.0000 | 0.0000 | -0.8490 |
C3 | 0.0000 | -1.2170 | -0.1930 |
C4 | 0.0000 | 1.2170 | -0.1930 |
C5 | 0.0000 | -1.2080 | 1.2020 |
C6 | 0.0000 | 1.2080 | 1.2020 |
C7 | 0.0000 | 0.0000 | 1.9030 |
H8 | 0.0000 | -2.1370 | -0.7610 |
H9 | 0.0000 | 2.1370 | -0.7610 |
H10 | 0.0000 | -2.1470 | 1.7430 |
H11 | 0.0000 | 2.1470 | 1.7430 |
H12 | 0.0000 | 0.0000 | 2.9830 |
F1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
F1 | 1.3540 | 2.3497 | 2.3497 | 3.6129 | 3.6129 | 4.1060 | 2.5780 | 2.5780 | 4.4923 | 4.4923 | 5.1860 | |
C2 | 1.3540 | 1.3825 | 1.3825 | 2.3803 | 2.3803 | 2.7520 | 2.1388 | 2.1388 | 3.3657 | 3.3657 | 3.8320 | |
C3 | 2.3497 | 1.3825 | 2.4340 | 1.3950 | 2.7976 | 2.4237 | 1.0812 | 3.4018 | 2.1478 | 3.8813 | 3.4012 | |
C4 | 2.3497 | 1.3825 | 2.4340 | 2.7976 | 1.3950 | 2.4237 | 3.4018 | 1.0812 | 3.8813 | 2.1478 | 3.4012 | |
C5 | 3.6129 | 2.3803 | 1.3950 | 2.7976 | 2.4160 | 1.3967 | 2.1717 | 3.8785 | 1.0837 | 3.3983 | 2.1520 | |
C6 | 3.6129 | 2.3803 | 2.7976 | 1.3950 | 2.4160 | 1.3967 | 3.8785 | 2.1717 | 3.3983 | 1.0837 | 2.1520 | |
C7 | 4.1060 | 2.7520 | 2.4237 | 2.4237 | 1.3967 | 1.3967 | 3.4152 | 3.4152 | 2.1530 | 2.1530 | 1.0800 | |
H8 | 2.5780 | 2.1388 | 1.0812 | 3.4018 | 2.1717 | 3.8785 | 3.4152 | 4.2740 | 2.5040 | 4.9621 | 4.3110 | |
H9 | 2.5780 | 2.1388 | 3.4018 | 1.0812 | 3.8785 | 2.1717 | 3.4152 | 4.2740 | 4.9621 | 2.5040 | 4.3110 | |
H10 | 4.4923 | 3.3657 | 2.1478 | 3.8813 | 1.0837 | 3.3983 | 2.1530 | 2.5040 | 4.9621 | 4.2940 | 2.4794 | |
H11 | 4.4923 | 3.3657 | 3.8813 | 2.1478 | 3.3983 | 1.0837 | 2.1530 | 4.9621 | 2.5040 | 4.2940 | 2.4794 | |
H12 | 5.1860 | 3.8320 | 3.4012 | 3.4012 | 2.1520 | 2.1520 | 1.0800 | 4.3110 | 4.3110 | 2.4794 | 2.4794 |
squib | reference | DOI |
---|---|---|
1957Bak/Chr:134 | B Bak, D Christensen, L Hansen-Nygarrd, E Tannenbaum "Microwave Determination of the Structure of Fluorobenzene" J. Chem. Phys. 26(1), 134, 1957 | 10.1063/1.1743237 |
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. |
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