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 CH3CHFCH3 (2-Fluoropropane) 1A' CS

1910171554
InChI=1S/C3H7F/c1-3(2)4/h3H,1-2H3 INChIKey=PRNZBCYBKGCOFI-UHFFFAOYSA-N

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2801 0.2358 0.0000   0.0000 0.0289 0.3650
F2 -0.8747 1.0444 0.0000   0.0000 1.3583 -0.1042
H3 1.1277 0.9371 0.0000   0.0000 0.1065 1.4624
C4 0.2801 -0.5834 1.2703   1.2703 -0.6375 -0.1114
C5 0.2801 -0.5834 -1.2703   -1.2703 -0.6375 -0.1114
H6 1.1990 -1.1803 1.3324   1.3324 -1.6575 0.2890
H7 1.1990 -1.1803 -1.3324   -1.3324 -1.6575 0.2890
H8 0.2324 0.0696 2.1489   2.1489 -0.0785 0.2295
H9 0.2324 0.0696 -2.1489   -2.1489 -0.0785 0.2295
H10 -0.5799 -1.2645 1.2898   1.2898 -0.6914 -1.2071
H11 -0.5799 -1.2645 -1.2898   -1.2898 -0.6914 -1.2071
Atom - Atom Distances (Å)
  C1 F2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.4097 1.1001 1.5115 1.5115 2.1506 2.1506 2.1558 2.1558 2.1573 2.1573
F2 1.4097 2.0052 2.3657 2.3657 3.3203 3.3203 2.6064 2.6064 2.6611 2.6611
H3 1.1001 2.0052 2.1550 2.1550 2.5027 2.5027 2.4843 2.4843 3.0703 3.0703
C4 1.5115 2.3657 2.1550 2.5406 1.0975 2.8239 1.0957 3.4813 1.0972 2.7853
C5 1.5115 2.3657 2.1550 2.5406 2.8239 1.0975 3.4813 1.0957 2.7853 1.0972
H6 2.1506 3.3203 2.5027 1.0975 2.8239 2.6647 1.7786 3.8230 1.7814 3.1698
H7 2.1506 3.3203 2.5027 2.8239 1.0975 2.6647 3.8230 1.7786 3.1698 1.7814
H8 2.1558 2.6064 2.4843 1.0957 3.4813 1.7786 3.8230 4.2977 1.7825 3.7768
H9 2.1558 2.6064 2.4843 3.4813 1.0957 3.8230 1.7786 4.2977 3.7768 1.7825
H10 2.1573 2.6611 3.0703 1.0972 2.7853 1.7814 3.1698 1.7825 3.7768 2.5797
H11 2.1573 2.6611 3.0703 2.7853 1.0972 3.1698 1.7814 3.7768 1.7825 2.5797
Maximum atom distance is 4.2977Å between atoms H8 and H9.
picture of 2-Fluoropropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 C1 C4 108.112 F2 C1 C5 108.112
C4 C1 C5 114.365
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H8 110.541 C1 C4 H10 110.575
C1 C5 H7 110.016 C1 C5 H9 110.541
C1 C5 H11 110.575 F2 C1 H3 105.394
H3 C1 C4 110.212 H3 C1 C5 110.212
H7 C5 H9 108.373 H7 C5 H11 108.519
H8 C4 H10 108.755 H9 C5 H11 108.755

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