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

TPSSh/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7910 0.5549 0.2964   -0.8381 0.4955 0.2713
C2 -0.6091 0.6669 -0.2878   0.5560 0.7068 -0.2998
C3 -1.5160 -0.5036 0.1240   1.5505 -0.3729 0.1558
F4 1.3980 -0.6801 -0.1670   -1.3348 -0.7977 -0.1636
H5 1.4430 1.3705 -0.0292   -1.5504 1.2451 -0.0850
H6 0.7748 0.5071 1.3899   -0.8331 0.4793 1.3658
H7 -0.5309 0.7137 -1.3808   0.4893 0.7168 -1.3945
H8 -1.0406 1.6220 0.0428   0.9028 1.7031 0.0084
H9 -2.5018 -0.4214 -0.3451   2.5326 -0.2223 -0.3040
H10 -1.0641 -1.4517 -0.1814   1.1825 -1.3631 -0.1275
H11 -1.6581 -0.5285 1.2113   1.6790 -0.3560 1.2450
Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C1 1.5213 2.5442 1.4520 1.0937 1.0946 2.1415 2.1350 3.4939 2.7742 2.8300
C2 1.5213 1.5370 2.4202 2.1847 2.1807 1.0968 1.0990 2.1840 2.1695 2.1856
C3 2.5442 1.5370 2.9339 3.5059 2.8057 2.1719 2.1797 1.0948 1.0938 1.0968
F4 1.4520 2.4202 2.9339 2.0556 2.0547 2.6714 3.3602 3.9125 2.5802 3.3560
H5 1.0937 2.1847 3.5059 2.0556 1.7904 2.4808 2.4973 4.3442 3.7779 3.8421
H6 1.0946 2.1807 2.8057 2.0547 1.7904 3.0699 2.5206 3.8220 3.1124 2.6501
H7 2.1415 1.0968 2.1719 2.6714 2.4808 3.0699 1.7640 2.4992 2.5321 3.0876
H8 2.1350 1.0990 2.1797 3.3602 2.4973 2.5206 1.7640 2.5419 3.0819 2.5242
H9 3.4939 2.1840 1.0948 3.9125 4.3442 3.8220 2.4992 2.5419 1.7763 1.7736
H10 2.7742 2.1695 1.0938 2.5802 3.7779 3.1124 2.5321 3.0819 1.7763 1.7733
H11 2.8300 2.1856 1.0968 3.3560 3.8421 2.6501 3.0876 2.5242 1.7736 1.7733
Maximum atom distance is 4.3442Å 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 112.588 C2 C1 F4 108.950
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.675 C1 C2 H8 108.047
C2 C1 H5 112.295 C2 C1 H6 111.913
C2 C3 H9 111.057 C2 C3 H10 109.967
C2 C3 H11 111.060 C3 C2 H7 109.975
C3 C2 H8 110.460 F4 C1 H5 106.858
F4 C1 H6 106.730 H5 C1 H6 109.809
H7 C2 H8 106.906 H9 C3 H10 108.514
H9 C3 H11 108.051 H10 C3 H11 108.096

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