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

CCD/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7980 0.5549 0.3003   -0.8440 0.4971 0.2746
C2 -0.6100 0.6678 -0.2916   0.5585 0.7062 -0.3041
C3 -1.5323 -0.5031 0.1255   1.5657 -0.3744 0.1580
F4 1.4093 -0.6824 -0.1685   -1.3476 -0.7981 -0.1646
H5 1.4540 1.3762 -0.0234   -1.5591 1.2536 -0.0808
H6 0.7806 0.5030 1.3999   -0.8378 0.4781 1.3754
H7 -0.5261 0.7067 -1.3914   0.4871 0.7070 -1.4054
H8 -1.0417 1.6321 0.0339   0.9071 1.7109 -0.0021
H9 -2.5269 -0.4025 -0.3375   2.5555 -0.2073 -0.2963
H10 -1.0937 -1.4614 -0.1912   1.2098 -1.3735 -0.1354
H11 -1.6645 -0.5293 1.2209   1.6844 -0.3588 1.2552
Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C1 1.5315 2.5651 1.4575 1.0999 1.1010 2.1536 2.1485 3.5183 2.8081 2.8437
C2 1.5315 1.5477 2.4323 2.1987 2.1960 1.1036 1.1056 2.1959 2.1857 2.1984
C3 2.5651 1.5477 2.9616 3.5316 2.8259 2.1856 2.1927 1.1018 1.1004 1.1037
F4 1.4575 2.4323 2.9616 2.0643 2.0640 2.6779 3.3772 3.9498 2.6215 3.3767
H5 1.0999 2.1987 3.5316 2.0643 1.8006 2.4981 2.5095 4.3716 3.8172 3.8607
H6 1.1010 2.1960 2.8259 2.0640 1.8006 3.0888 2.5421 3.8443 3.1470 2.6601
H7 2.1536 1.1036 2.1856 2.6779 2.4981 3.0888 1.7758 2.5187 2.5423 3.1061
H8 2.1485 1.1056 2.1927 3.3772 2.5095 2.5421 1.7758 2.5462 3.1021 2.5433
H9 3.5183 2.1959 1.1018 3.9498 4.3716 3.8443 2.5187 2.5462 1.7880 1.7857
H10 2.8081 2.1857 1.1004 2.6215 3.8172 3.1470 2.5423 3.1021 1.7880 1.7857
H11 2.8437 2.1984 1.1037 3.3767 3.8607 2.6601 3.1061 2.5433 1.7857 1.7857
Maximum atom distance is 4.3716Å 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 112.821 C2 C1 F4 108.897
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.534 C1 C2 H8 108.032
C2 C1 H5 112.302 C2 C1 H6 112.024
C2 C3 H9 110.829 C2 C3 H10 110.107
C2 C3 H11 110.907 C3 C2 H7 109.910
C3 C2 H8 110.354 F4 C1 H5 106.805
F4 C1 H6 106.728 H5 C1 H6 109.791
H7 C2 H8 106.995 H9 C3 H10 108.565
H9 C3 H11 108.128 H10 C3 H11 108.221

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