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

B2PLYP=FULL/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7908 0.5217 0.3031   -0.8294 0.4754 0.2747
C2 -0.5978 0.6504 -0.2903   0.5553 0.6800 -0.3063
C3 -1.5374 -0.4854 0.1198   1.5655 -0.3723 0.1554
F4 1.4123 -0.6568 -0.1712   -1.3607 -0.7595 -0.1643
H5 1.4406 1.3581 0.0136   -1.5315 1.2537 -0.0523
H6 0.7619 0.4407 1.3990   -0.8108 0.4351 1.3731
H7 -0.5089 0.6993 -1.3852   0.4790 0.6842 -1.4032
H8 -1.0033 1.6198 0.0409   0.8877 1.6864 -0.0054
H9 -2.5309 -0.3528 -0.3279   2.5538 -0.1863 -0.2848
H10 -1.1427 -1.4555 -0.2064   1.2439 -1.3784 -0.1403
H11 -1.6612 -0.5181 1.2118   1.6755 -0.3580 1.2493
Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C1 1.5155 2.5433 1.4142 1.0980 1.0993 2.1380 2.1198 3.4924 2.8120 2.8141
C2 1.5155 1.5301 2.4007 2.1790 2.1786 1.0996 1.1018 2.1783 2.1769 2.1800
C3 2.5433 1.5301 2.9690 3.5040 2.7895 2.1740 2.1734 1.0977 1.0970 1.0995
F4 1.4142 2.4007 2.9690 2.0236 2.0232 2.6464 3.3261 3.9580 2.6772 3.3731
H5 1.0980 2.1790 3.5040 2.0236 1.7948 2.4882 2.4580 4.3378 3.8260 3.8180
H6 1.0993 2.1786 2.7895 2.0232 1.7948 3.0714 2.5200 3.8019 3.1306 2.6127
H7 2.1380 1.0996 2.1740 2.6464 2.4882 3.0714 1.7679 2.5127 2.5366 3.0910
H8 2.1198 1.1018 2.1734 3.3261 2.4580 2.5200 1.7679 2.5221 3.0884 2.5248
H9 3.4924 2.1783 1.0977 3.9580 4.3378 3.8019 2.5127 2.5221 1.7770 1.7760
H10 2.8120 2.1769 1.0970 2.6772 3.8260 3.1306 2.5366 3.0884 1.7770 1.7773
H11 2.8141 2.1800 1.0995 3.3731 3.8180 2.6127 3.0910 2.5248 1.7760 1.7773
Maximum atom distance is 4.3378Å 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 113.247 C2 C1 F4 110.006
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.636 C1 C2 H8 107.112
C2 C1 H5 111.981 C2 C1 H6 111.871
C2 C3 H9 110.909 C2 C3 H10 110.846
C2 C3 H11 110.941 C3 C2 H7 110.458
C3 C2 H8 110.277 F4 C1 H5 106.638
F4 C1 H6 106.533 H5 C1 H6 109.537
H7 C2 H8 106.856 H9 C3 H10 108.133
H9 C3 H11 107.862 H10 C3 H11 108.026

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