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Geometry for CH2FCH2CH2F (1,3-difluoropropane) 1A C2

1910171554
InChI=1S/C3H6F2/c4-2-1-3-5/h1-3H2 INChIKey=OOLOYCGJRJFTPM-UHFFFAOYSA-N

B2PLYP=FULL/STO-3G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0141   0.0000 1.0141 0.0000
C2 0.0000 1.2974 0.1312   1.1293 0.1312 -0.6387
C3 0.0000 -1.2974 0.1312   -1.1293 0.1312 0.6387
F4 1.1736 1.3910 -0.6384   1.7885 -0.6384 0.3368
F5 -1.1736 -1.3910 -0.6384   -1.7885 -0.6384 -0.3368
H6 0.8933 -0.0090 1.6603   0.4319 1.6603 0.7820
H7 -0.8933 0.0090 1.6603   -0.4319 1.6603 -0.7820
H8 -0.8932 1.2767 -0.5370   0.6715 -0.5370 -1.4060
H9 -0.0949 2.1904 0.7930   1.8599 0.7930 -1.1609
H10 0.8932 -1.2767 -0.5370   -0.6715 -0.5370 1.4060
H11 0.0949 -2.1904 0.7930   -1.8599 0.7930 1.1609
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 H6 H7 H8 H9 H10 H11
C1 1.5693 1.5693 2.4582 2.4582 1.1026 1.1026 2.1986 2.2036 2.1986 2.2036
C2 1.5693 2.5948 1.4065 3.0327 2.2007 2.1900 1.1157 1.1156 2.8054 3.5513
C3 1.5693 2.5948 3.0327 1.4065 2.1900 2.2007 2.8054 3.5513 1.1157 1.1156
F4 2.4582 1.4065 3.0327 3.6399 2.7061 3.3862 2.0725 2.0729 2.6843 4.0049
F5 2.4582 3.0327 1.4065 3.6399 3.3862 2.7061 2.6843 4.0049 2.0725 2.0729
H6 1.1026 2.2007 2.1900 2.7061 3.3862 1.7866 3.1101 2.5625 2.5368 2.4796
H7 1.1026 2.1900 2.2007 3.3862 2.7061 1.7866 2.5368 2.4796 3.1101 2.5625
H8 2.1986 1.1157 2.8054 2.0725 2.6843 3.1101 2.5368 1.8003 3.1162 3.8426
H9 2.2036 1.1156 3.5513 2.0729 4.0049 2.5625 2.4796 1.8003 3.8426 4.3849
H10 2.1986 2.8054 1.1157 2.6843 2.0725 2.5368 3.1101 3.1162 3.8426 1.8003
H11 2.2036 3.5513 1.1156 4.0049 2.0729 2.4796 2.5625 3.8426 4.3849 1.8003
Maximum atom distance is 4.3849Å between atoms H9 and H11.
picture of 1,3-difluoropropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 111.275 C1 C3 F5 111.275
C2 C1 C3 111.527
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.759 C1 C2 H9 109.150
C1 C3 H10 108.759 C1 C3 H11 109.150
C2 C1 H6 109.664 C2 C1 H7 108.846
C3 C1 H6 108.846 C3 C1 H7 109.664
F4 C2 H8 109.973 F4 C2 H9 110.015
F5 C3 H10 109.973 F5 C3 H11 110.015
H6 C1 H7 108.234 H8 C2 H9 107.583
H10 C3 H11 107.583

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