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

M06-2X/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8019 0.5131 0.2938   0.7598 0.5763 0.2886
C2 -0.5920 0.6717 -0.2788   -0.6349 0.6204 -0.3022
C3 -1.5012 -0.4874 0.1192   -1.4640 -0.5903 0.1163
F4 1.3578 -0.6655 -0.1733   1.4037 -0.5709 -0.1420
H5 1.4578 1.3389 -0.0032   1.3587 1.4392 -0.0229
H6 0.7725 0.4602 1.3893   0.7209 0.5489 1.3848
H7 -0.5146 0.7353 -1.3700   -0.5490 0.6620 -1.3938
H8 -1.0037 1.6259 0.0708   -1.1177 1.5513 0.0184
H9 -2.4955 -0.3843 -0.3228   -2.4577 -0.5697 -0.3384
H10 -1.0714 -1.4344 -0.2163   -0.9639 -1.5124 -0.1901
H11 -1.6174 -0.5362 1.2072   -1.5896 -0.6200 1.2040
Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C1 1.5153 2.5171 1.3842 1.0956 1.0972 2.1332 2.1327 3.4725 2.7500 2.7908
C2 1.5153 1.5259 2.3666 2.1732 2.1655 1.0958 1.0965 2.1772 2.1609 2.1723
C3 2.5171 1.5259 2.8794 3.4794 2.7714 2.1647 2.1716 1.0930 1.0928 1.0953
F4 1.3842 2.3666 2.8794 2.0141 2.0128 2.6268 3.2995 3.8664 2.5483 3.2824
H5 1.0956 2.1732 3.4794 2.0141 1.7835 2.4744 2.4793 4.3244 3.7595 3.7997
H6 1.0972 2.1655 2.7714 2.0128 1.7835 3.0571 2.5004 3.7847 3.0931 2.5956
H7 2.1332 1.0958 2.1647 2.6268 2.4744 3.0571 1.7631 2.5048 2.5197 3.0781
H8 2.1327 1.0965 2.1716 3.2995 2.4793 2.5004 1.7631 2.5340 3.0745 2.5185
H9 3.4725 2.1772 1.0930 3.8664 4.3244 3.7847 2.5048 2.5340 1.7726 1.7706
H10 2.7500 2.1609 1.0928 2.5483 3.7595 3.0931 2.5197 3.0745 1.7726 1.7695
H11 2.7908 2.1723 1.0953 3.2824 3.7997 2.5956 3.0781 2.5185 1.7706 1.7695
Maximum atom distance is 4.3244Å 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 111.718 C2 C1 F4 109.329
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.503 C1 C2 H8 108.421
C2 C1 H5 111.676 C2 C1 H6 110.956
C2 C3 H9 111.404 C2 C3 H10 110.115
C2 C3 H11 110.864 C3 C2 H7 110.239
C3 C2 H8 110.740 F4 C1 H5 108.054
F4 C1 H6 107.858 H5 C1 H6 108.849
H7 C2 H8 107.072 H9 C3 H10 108.385
H9 C3 H11 108.023 H10 C3 H11 107.939

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