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 C1 gauche

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

CCSD=FULL/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7924 0.5074 0.3007   -0.8304 0.4599 0.2733
C2 -0.5913 0.6538 -0.2860   0.5478 0.6839 -0.3017
C3 -1.5225 -0.4817 0.1183   1.5508 -0.3682 0.1531
F4 1.3904 -0.6508 -0.1728   -1.3385 -0.7533 -0.1663
H5 1.4328 1.3416 0.0236   -1.5239 1.2366 -0.0404
H6 0.7541 0.4327 1.3865   -0.8024 0.4252 1.3614
H7 -0.5055 0.7060 -1.3707   0.4740 0.6929 -1.3886
H8 -0.9925 1.6111 0.0494   0.8757 1.6781 0.0046
H9 -2.5083 -0.3532 -0.3221   2.5313 -0.1852 -0.2797
H10 -1.1260 -1.4391 -0.2098   1.2275 -1.3619 -0.1458
H11 -1.6402 -0.5189 1.2006   1.6553 -0.3600 1.2374
Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C1 1.5101 2.5240 1.3868 1.0875 1.0890 2.1255 2.1136 3.4675 2.7803 2.7894
C2 1.5101 1.5231 2.3752 2.1601 2.1578 1.0894 1.0908 2.1657 2.1614 2.1645
C3 2.5240 1.5231 2.9323 3.4738 2.7618 2.1592 2.1599 1.0873 1.0869 1.0893
F4 1.3868 2.3752 2.9323 2.0025 2.0026 2.6211 3.2929 3.9129 2.6372 3.3299
H5 1.0875 2.1601 3.4738 2.0025 1.7732 2.4708 2.4403 4.3039 3.7860 3.7801
H6 1.0890 2.1578 2.7618 2.0026 1.7732 3.0436 2.4954 3.7656 3.0962 2.5831
H7 2.1255 1.0894 2.1592 2.6211 2.4708 3.0436 1.7530 2.4966 2.5168 3.0659
H8 2.1136 1.0908 2.1599 3.2929 2.4403 2.4954 1.7530 2.5088 3.0640 2.5063
H9 3.4675 2.1657 1.0873 3.9129 4.3039 3.7656 2.4966 2.5088 1.7614 1.7605
H10 2.7803 2.1614 1.0869 2.6372 3.7860 3.0962 2.5168 3.0640 1.7614 1.7608
H11 2.7894 2.1645 1.0893 3.3299 3.7801 2.5831 3.0659 2.5063 1.7605 1.7608
Maximum atom distance is 4.3039Å between atoms H5 and H9.
picture of 1-Fluoropropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 112.633 C2 C1 F4 110.083
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.624 C1 C2 H8 107.615
C2 C1 H5 111.483 C2 C1 H6 111.208
C2 C3 H9 111.020 C2 C3 H10 110.702
C2 C3 H11 110.805 C3 C2 H7 110.379
C3 C2 H8 110.352 F4 C1 H5 107.441
F4 C1 H6 107.356 H5 C1 H6 109.112
H7 C2 H8 107.038 H9 C3 H10 108.217
H9 C3 H11 107.964 H10 C3 H11 108.015

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