return to home page 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 > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH2FCH2CH3 (1-Fluoropropane) 1A' CS trans

1910171554
InChI=1S/C3H7F/c1-2-3-4/h2-3H2,1H3 INChIKey=JRHNUZCXXOTJCA-UHFFFAOYSA-N

B3LYP/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0971 -0.7941 0.0000   -0.6091 0.5187 0.0000
C2 0.0000 0.7422 0.0000   0.5025 -0.5463 0.0000
C3 -1.4872 1.2079 0.0000   1.9123 0.1177 0.0000
F4 1.5097 -1.1901 0.0000   -1.9169 -0.1461 0.0000
H5 -0.3482 -1.2427 0.9045   -0.5850 1.1504 0.9045
H6 -0.3482 -1.2427 -0.9045   -0.5850 1.1504 -0.9045
H7 0.5233 1.1348 -0.8892   0.3831 -1.1895 -0.8892
H8 0.5233 1.1348 0.8892   0.3831 -1.1895 0.8892
H9 -1.5486 2.3096 0.0000   2.7033 -0.6515 0.0000
H10 -2.0243 0.8406 -0.8939   2.0590 0.7517 -0.8939
H11 -2.0243 0.8406 0.8939   2.0590 0.7517 0.8939
Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C1 1.5394 2.5531 1.4671 1.1035 1.1035 2.1664 2.1664 3.5130 2.8235 2.8235
C2 1.5394 1.5584 2.4522 2.2089 2.2089 1.1039 1.1039 2.2034 2.2151 2.2151
C3 2.5531 1.5584 3.8383 2.8498 2.8498 2.1996 2.1996 1.1033 1.1057 1.1057
F4 1.4671 2.4522 3.8383 2.0671 2.0671 2.6775 2.6775 4.6477 4.1729 4.1729
H5 1.1035 2.2089 2.8498 2.0671 1.8090 3.1032 2.5323 3.8572 3.2225 2.6740
H6 1.1035 2.2089 2.8498 2.0671 1.8090 2.5323 3.1032 3.8572 2.6740 3.2225
H7 2.1664 1.1039 2.1996 2.6775 3.1032 2.5323 1.7784 2.5424 2.5646 3.1235
H8 2.1664 1.1039 2.1996 2.6775 2.5323 3.1032 1.7784 2.5424 3.1235 2.5646
H9 3.5130 2.2034 1.1033 4.6477 3.8572 3.8572 2.5424 2.5424 1.7841 1.7841
H10 2.8235 2.2151 1.1057 4.1729 3.2225 2.6740 2.5646 3.1235 1.7841 1.7878
H11 2.8235 2.2151 1.1057 4.1729 2.6740 3.2225 3.1235 2.5646 1.7841 1.7878
Maximum atom distance is 4.6477Å between atoms F4 and H9.
picture of 1-Fluoropropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 111.005 C2 C1 F4 109.276
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.968 C1 C2 H8 108.968
C2 C1 H5 112.351 C2 C1 H6 112.351
C2 C3 H9 110.581 C2 C3 H10 111.366
C2 C3 H11 111.366 C3 C2 H7 110.247
C3 C2 H8 110.247 F4 C1 H5 106.190
F4 C1 H6 106.190 H5 C1 H6 110.106
H7 C2 H8 107.315 H9 C3 H10 107.736
H9 C3 H11 107.736 H10 C3 H11 107.897

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.