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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

B3PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5837 0.0000   0.0222 -0.5833 0.0000
C2 0.9057 -0.6358 0.0000   -0.9293 0.6008 0.0000
C3 2.3801 -0.2314 0.0000   -2.3872 0.1406 0.0000
Cl4 -1.7460 0.1287 0.0000   1.7496 -0.0621 0.0000
H5 0.1573 1.2011 0.8876   -0.1114 -1.2063 0.8876
H6 0.1573 1.2011 -0.8876   -0.1114 -1.2063 -0.8876
H7 0.6812 -1.2493 -0.8794   -0.7283 1.2224 -0.8794
H8 0.6812 -1.2493 0.8794   -0.7283 1.2224 0.8794
H9 3.0231 -1.1164 0.0000   -3.0635 1.0004 0.0000
H10 2.6332 0.3625 -0.8849   -2.6175 -0.4625 -0.8849
H11 2.6332 0.3625 0.8849   -2.6175 -0.4625 0.8849
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C1 1.5191 2.5158 1.8043 1.0926 1.0926 2.1442 2.1442 3.4684 2.7867 2.7867
C2 1.5191 1.5288 2.7597 2.1731 2.1731 1.0955 1.0955 2.1713 2.1826 2.1826
C3 2.5158 1.5288 4.1418 2.7895 2.7895 2.1669 2.1669 1.0939 1.0954 1.0954
Cl4 1.8043 2.7597 4.1418 2.3580 2.3580 2.9264 2.9264 4.9290 4.4738 4.4738
H5 1.0926 2.1731 2.7895 2.3580 1.7752 3.0662 2.5059 3.7910 3.1584 2.6141
H6 1.0926 2.1731 2.7895 2.3580 1.7752 2.5059 3.0662 3.7910 2.6141 3.1584
H7 2.1442 1.0955 2.1669 2.9264 3.0662 2.5059 1.7587 2.5051 2.5314 3.0856
H8 2.1442 1.0955 2.1669 2.9264 2.5059 3.0662 1.7587 2.5051 3.0856 2.5314
H9 3.4684 2.1713 1.0939 4.9290 3.7910 3.7910 2.5051 2.5051 1.7670 1.7670
H10 2.7867 2.1826 1.0954 4.4738 3.1584 2.6141 2.5314 3.0856 1.7670 1.7698
H11 2.7867 2.1826 1.0954 4.4738 2.6141 3.1584 3.0856 2.5314 1.7670 1.7698
Maximum atom distance is 4.9290Å 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 111.265 C2 C1 Cl4 111.994
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.113 C1 C2 H8 109.113
C2 C1 H5 111.581 C2 C1 H6 111.581
C2 C3 H9 110.666 C2 C3 H10 111.484
C2 C3 H11 111.484 C3 C2 H7 110.228
C3 C2 H8 110.228 Cl4 C1 H5 106.368
Cl4 C1 H6 106.368 H5 C1 H6 108.660
H7 C2 H8 106.780 H9 C3 H10 107.627
H9 C3 H11 107.627 H10 C3 H11 107.773

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