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

HF/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8022 0.4972 0.2987   0.7642 0.5569 0.2930
C2 -0.5866 0.6499 -0.2815   -0.6246 0.6020 -0.3051
C3 -1.5387 -0.4739 0.1168   -1.5055 -0.5712 0.1142
F4 1.3951 -0.6478 -0.1722   1.4366 -0.5587 -0.1402
H5 1.4379 1.3275 0.0179   1.3472 1.4195 -0.0039
H6 0.7743 0.4243 1.3796   0.7283 0.5111 1.3752
H7 -0.5071 0.7062 -1.3626   -0.5362 0.6346 -1.3865
H8 -0.9768 1.6065 0.0567   -1.0808 1.5395 0.0027
H9 -2.5186 -0.3190 -0.3204   -2.4883 -0.4929 -0.3369
H10 -1.1686 -1.4343 -0.2204   -1.0692 -1.5137 -0.1928
H11 -1.6591 -0.5201 1.1949   -1.6354 -0.5965 1.1918
Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C1 1.5128 2.5409 1.3727 1.0827 1.0837 2.1255 2.1104 3.4753 2.8080 2.8101
C2 1.5128 1.5258 2.3713 2.1557 2.1592 1.0855 1.0871 2.1618 2.1648 2.1677
C3 2.5409 1.5258 2.9531 3.4806 2.7841 2.1554 2.1558 1.0842 1.0830 1.0858
F4 1.3727 2.3713 2.9531 1.9849 1.9857 2.6209 3.2803 3.9303 2.6821 3.3486
H5 1.0827 2.1557 3.4806 1.9849 1.7635 2.4647 2.4310 4.2988 3.8050 3.7934
H6 1.0837 2.1592 2.7841 1.9857 1.7635 3.0399 2.4928 3.7797 3.1288 2.6168
H7 2.1255 1.0855 2.1554 2.6209 2.4647 3.0399 1.7451 2.4867 2.5148 3.0614
H8 2.1104 1.0871 2.1558 3.2803 2.4310 2.4928 1.7451 2.4954 3.0595 2.5068
H9 3.4753 2.1618 1.0842 3.9303 4.2988 3.7797 2.4867 2.4954 1.7540 1.7536
H10 2.8080 2.1648 1.0830 2.6821 3.8050 3.1288 2.5148 3.0595 1.7540 1.7548
H11 2.8101 2.1677 1.0858 3.3486 3.7934 2.6168 3.0614 2.5068 1.7536 1.7548
Maximum atom distance is 4.2988Å 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 113.480 C2 C1 F4 110.433
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.661 C1 C2 H8 107.399
C2 C1 H5 111.234 C2 C1 H6 111.447
C2 C3 H9 110.703 C2 C3 H10 111.020
C2 C3 H11 111.084 C3 C2 H7 110.113
C3 C2 H8 110.059 F4 C1 H5 107.286
F4 C1 H6 107.284 H5 C1 H6 108.987
H7 C2 H8 106.882 H9 C3 H10 108.062
H9 C3 H11 107.827 H10 C3 H11 108.014

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