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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

HSEh1PBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5816 0.0000   -0.0733 0.5770 0.0000
C2 0.9014 -0.6372 0.0000   0.9744 -0.5186 0.0000
C3 2.3727 -0.2334 0.0000   2.3832 0.0674 0.0000
Cl4 -1.7404 0.1314 0.0000   -1.7431 -0.0889 0.0000
H5 0.1614 1.1981 0.8876   0.0091 1.2088 0.8876
H6 0.1614 1.1981 -0.8876   0.0091 1.2088 -0.8876
H7 0.6756 -1.2506 -0.8794   0.8277 -1.1555 -0.8794
H8 0.6756 -1.2506 0.8794   0.8277 -1.1555 0.8794
H9 3.0178 -1.1169 0.0000   3.1345 -0.7277 0.0000
H10 2.6252 0.3610 -0.8850   2.5588 0.6888 -0.8850
H11 2.6252 0.3610 0.8850   2.5588 0.6888 0.8850
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C1 1.5159 2.5088 1.7977 1.0927 1.0927 2.1417 2.1417 3.4629 2.7791 2.7791
C2 1.5159 1.5257 2.7513 2.1688 2.1688 1.0957 1.0957 2.1701 2.1797 2.1797
C3 2.5088 1.5257 4.1292 2.7797 2.7797 2.1652 2.1652 1.0939 1.0955 1.0955
Cl4 1.7977 2.7513 4.1292 2.3542 2.3542 2.9189 2.9189 4.9192 4.4603 4.4603
H5 1.0927 2.1688 2.7797 2.3542 1.7752 3.0631 2.5021 3.7823 3.1485 2.6021
H6 1.0927 2.1688 2.7797 2.3542 1.7752 2.5021 3.0631 3.7823 2.6021 3.1485
H7 2.1417 1.0957 2.1652 2.9189 3.0631 2.5021 1.7588 2.5055 2.5295 3.0840
H8 2.1417 1.0957 2.1652 2.9189 2.5021 3.0631 1.7588 2.5055 3.0840 2.5295
H9 3.4629 2.1701 1.0939 4.9192 3.7823 3.7823 2.5055 2.5055 1.7667 1.7667
H10 2.7791 2.1797 1.0955 4.4603 3.1485 2.6021 2.5295 3.0840 1.7667 1.7699
H11 2.7791 2.1797 1.0955 4.4603 2.6021 3.1485 3.0840 2.5295 1.7667 1.7699
Maximum atom distance is 4.9192Å 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 111.136 C2 C1 Cl4 111.978
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.122 C1 C2 H8 109.122
C2 C1 H5 111.455 C2 C1 H6 111.455
C2 C3 H9 110.791 C2 C3 H10 111.460
C2 C3 H11 111.460 C3 C2 H7 110.296
C3 C2 H8 110.296 Cl4 C1 H5 106.516
Cl4 C1 H6 106.516 H5 C1 H6 108.654
H7 C2 H8 106.758 H9 C3 H10 107.592
H9 C3 H11 107.592 H10 C3 H11 107.760

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