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Geometry for CH2ClCH2CH3 (Propane, 1-chloro-) 1A' anti

1910171554
InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3 INChIKey=SNMVRZFUUCLYTO-UHFFFAOYSA-N

TPSSh/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5783 0.0000   0.0798 -0.5728 0.0000
C2 0.8968 -0.6533 0.0000   -0.9784 0.5233 0.0000
C3 2.3827 -0.2733 0.0000   -2.3977 -0.0581 0.0000
Cl4 -1.7454 0.1624 0.0000   1.7511 0.0801 0.0000
H5 0.1813 1.1938 0.8850   -0.0148 -1.2074 0.8850
H6 0.1813 1.1938 -0.8850   -0.0148 -1.2074 -0.8850
H7 0.6601 -1.2662 -0.8780   -0.8286 1.1629 -0.8780
H8 0.6601 -1.2662 0.8780   -0.8286 1.1629 0.8780
H9 3.0181 -1.1643 0.0000   -3.1499 0.7367 0.0000
H10 2.6464 0.3192 -0.8838   -2.5770 -0.6814 -0.8838
H11 2.6464 0.3192 0.8838   -2.5770 -0.6814 0.8838
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C1 1.5235 2.5304 1.7942 1.0931 1.0931 2.1468 2.1468 3.4851 2.8021 2.8021
C2 1.5235 1.5338 2.7652 2.1695 2.1695 1.0966 1.0966 2.1820 2.1881 2.1881
C3 2.5304 1.5338 4.1510 2.7896 2.7896 2.1735 2.1735 1.0943 1.0962 1.0962
Cl4 1.7942 2.7652 4.1510 2.3578 2.3578 2.9322 2.9322 4.9447 4.4825 4.4825
H5 1.0931 2.1695 2.7896 2.3578 1.7700 3.0641 2.5061 3.7935 3.1575 2.6156
H6 1.0931 2.1695 2.7896 2.3578 1.7700 2.5061 3.0641 3.7935 2.6156 3.1575
H7 2.1468 1.0966 2.1735 2.9322 3.0641 2.5061 1.7559 2.5182 2.5414 3.0923
H8 2.1468 1.0966 2.1735 2.9322 2.5061 3.0641 1.7559 2.5182 3.0923 2.5414
H9 3.4851 2.1820 1.0943 4.9447 3.7935 3.7935 2.5182 2.5182 1.7664 1.7664
H10 2.8021 2.1881 1.0962 4.4825 3.1575 2.6156 2.5414 3.0923 1.7664 1.7676
H11 2.8021 2.1881 1.0962 4.4825 2.6156 3.1575 3.0923 2.5414 1.7664 1.7676
Maximum atom distance is 4.9447Å between atoms Cl4 and H9.
picture of Propane, 1-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 111.717 C2 C1 Cl4 112.655
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.952 C1 C2 H8 108.952
C2 C1 H5 110.946 C2 C1 H6 110.946
C2 C3 H9 111.147 C2 C3 H10 111.524
C2 C3 H11 111.524 C3 C2 H7 110.338
C3 C2 H8 110.338 Cl4 C1 H5 106.971
Cl4 C1 H6 106.971 H5 C1 H6 108.121
H7 C2 H8 106.384 H9 C3 H10 107.487
H9 C3 H11 107.487 H10 C3 H11 107.457

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