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 |
---|---|---|
0.90018 | 0.12503 | 0.11708 |
0.48379 | 0.16964 | 0.14328 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.534 | 2 | 3 | 1992Kuchitsu(II/21) | |||
rCC | 1.501 | 1 | 2 | 1992Kuchitsu(II/21) | |||
rCF | 1.401 | 1 | 4 | 1992Kuchitsu(II/21) | |||
rCH | 1.095 | 1 | 5 | ||||
rCH | 1.094 | 2 | 7 | 1992Kuchitsu(II/21) | |||
rCH | 1.084 | 3 | 9 | 1992Kuchitsu(II/21) | |||
rCH | 1.093 | 3 | 10 | 1992Kuchitsu(II/21) | |||
aCCC | 110.6 | 1 | 2 | 3 | 1992Kuchitsu(II/21) | ||
aCCF | 110 | 2 | 1 | 4 | 1992Kuchitsu(II/21) | ||
aHCF | 107.2 | 4 | 1 | 5 | 1992Kuchitsu(II/21) | ||
aHCC | 111.6 | 2 | 1 | 5 | 1992Kuchitsu(II/21) | ||
aHCH | 109 | 5 | 1 | 6 | 1992Kuchitsu(II/21) | ||
aHCC | 109 | 1 | 2 | 7 | 1992Kuchitsu(II/21) | ||
aHCC | 110.4 | 3 | 2 | 7 | |||
aHCH | 107.3 | 7 | 2 | 8 | 1992Kuchitsu(II/21) | ||
aHCC | 111.4 | 2 | 3 | 9 | 1992Kuchitsu(II/21) | ||
aHCC | 111 | 2 | 3 | 10 | 1992Kuchitsu(II/21) | ||
aHCH | 107.7 | 9 | 3 | 10 | 1992Kuchitsu(II/21) | ||
aHCH | 108.5 | 10 | 3 | 11 | 1992Kuchitsu(II/21) |
Bond Type | Count |
---|---|
H-C | 7 |
C-C | 2 |
C-F | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.4757 | -0.6042 | 0.0000 |
C2 | -0.6145 | 0.5279 | 0.0000 |
C3 | -1.9945 | -0.1428 | 0.0000 |
F4 | 1.7282 | 0.1228 | 0.0000 |
H5 | 0.4303 | -1.1384 | -0.8919 |
H6 | 0.4303 | -1.1384 | 0.8919 |
H7 | -0.4996 | 1.1660 | -0.8812 |
H8 | -0.4996 | 1.1660 | 0.8812 |
H9 | -2.7911 | 0.5928 | 0.0000 |
H10 | -2.1238 | -0.7726 | 0.8844 |
H11 | -2.1238 | -0.7726 | -0.8844 |
C1 | C2 | C3 | F4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5717 | 2.5129 | 1.4482 | 1.0406 | 1.0406 | 2.2049 | 2.2049 | 3.4792 | 2.7509 | 2.7509 | |
C2 | 1.5717 | 1.5343 | 2.3774 | 2.1595 | 2.1595 | 1.0940 | 1.0940 | 2.1775 | 2.1798 | 2.1798 | |
C3 | 2.5129 | 1.5343 | 3.7321 | 2.7688 | 2.7688 | 2.1735 | 2.1735 | 1.0843 | 1.0934 | 1.0934 | |
F4 | 1.4482 | 2.3774 | 3.7321 | 2.0175 | 2.0175 | 2.6130 | 2.6130 | 4.5436 | 4.0523 | 4.0523 | |
H5 | 1.0406 | 2.1595 | 2.7688 | 2.0175 | 1.7837 | 2.4850 | 3.0527 | 3.7643 | 3.1325 | 2.5802 | |
H6 | 1.0406 | 2.1595 | 2.7688 | 2.0175 | 1.7837 | 3.0527 | 2.4850 | 3.7643 | 2.5802 | 3.1325 | |
H7 | 2.2049 | 1.0940 | 2.1735 | 2.6130 | 2.4850 | 3.0527 | 1.7624 | 2.5211 | 3.0844 | 2.5290 | |
H8 | 2.2049 | 1.0940 | 2.1735 | 2.6130 | 3.0527 | 2.4850 | 1.7624 | 2.5211 | 2.5290 | 3.0844 | |
H9 | 3.4792 | 2.1775 | 1.0843 | 4.5436 | 3.7643 | 3.7643 | 2.5211 | 2.5211 | 1.7584 | 1.7584 | |
H10 | 2.7509 | 2.1798 | 1.0934 | 4.0523 | 3.1325 | 2.5802 | 3.0844 | 2.5290 | 1.7584 | 1.7688 | |
H11 | 2.7509 | 2.1798 | 1.0934 | 4.0523 | 2.5802 | 3.1325 | 2.5290 | 3.0844 | 1.7584 | 1.7688 |
squib | reference | DOI |
---|---|---|
1962Hir:283 | E Hirota "Rotational Isomerization and Microwave Spectroscopy. I. The Microwave Spectrum of Normal Propyl Fluoride" J. Chem. Phys. 37, 283 (1962) | 10.1063/1.1701318 |
1992Kuchitsu(II/21) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992. |
Got a better number? Please email us at
cccbdb@nist.gov
Browse | |
---|---|
Previous | Next |