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Geometry for CH3CHClCH3 (Propane, 2-chloro-) 1A' CS

1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N

B3PW91/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8881 1.0259 0.0000   1.3562 0.0000 -0.0450
C2 0.5683 -0.0734 0.0000   -0.4146 0.0000 0.3955
C3 0.5683 -0.9064 1.2700   -1.0621 1.2700 -0.1285
C4 0.5683 -0.9064 -1.2700   -1.0621 -1.2700 -0.1285
H5 1.4187 0.6141 0.0000   -0.4152 0.0000 1.4891
H6 1.4692 -1.5308 1.2955   -2.1142 1.2955 0.1790
H7 1.4692 -1.5308 -1.2955   -2.1142 -1.2955 0.1790
H8 0.5624 -0.2741 2.1613   -0.5668 2.1613 0.2647
H9 0.5624 -0.2741 -2.1613   -0.5668 -2.1613 0.2647
H10 -0.3065 -1.5630 1.3048   -1.0221 1.3048 -1.2216
H11 -0.3065 -1.5630 -1.3048   -1.0221 -1.3048 -1.2216
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8247 2.7327 2.7327 2.3433 3.7110 3.7110 2.9095 2.9095 2.9569 2.9569
C2 1.8247 1.5188 1.5188 1.0935 2.1480 2.1480 2.1706 2.1706 2.1649 2.1649
C3 2.7327 1.5188 2.5399 2.1559 1.0964 2.7898 1.0929 3.4890 1.0944 2.7975
C4 2.7327 1.5188 2.5399 2.1559 2.7898 1.0964 3.4890 1.0929 2.7975 1.0944
H5 2.3433 1.0935 2.1559 2.1559 2.5062 2.5062 2.4886 2.4886 3.0690 3.0690
H6 3.7110 2.1480 1.0964 2.7898 2.5062 2.5910 1.7752 3.7883 1.7760 3.1490
H7 3.7110 2.1480 2.7898 1.0964 2.5062 2.5910 3.7883 1.7752 3.1490 1.7760
H8 2.9095 2.1706 1.0929 3.4890 2.4886 1.7752 3.7883 4.3226 1.7748 3.7987
H9 2.9095 2.1706 3.4890 1.0929 2.4886 3.7883 1.7752 4.3226 3.7987 1.7748
H10 2.9569 2.1649 1.0944 2.7975 3.0690 1.7760 3.1490 1.7748 3.7987 2.6097
H11 2.9569 2.1649 2.7975 1.0944 3.0690 3.1490 1.7760 3.7987 1.7748 2.6097
Maximum atom distance is 4.3226Å between atoms H8 and H9.
picture of Propane, 2-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C2 C3 109.294 Cl1 C2 C4 109.294
C3 C2 C4 113.477
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.791 C2 C3 H6 109.379
C2 C3 H8 111.385 C2 C3 H10 110.837
C2 C4 H7 109.379 C2 C4 H9 111.385
C2 C4 H11 110.837 C3 C2 H5 110.170
C4 C2 H5 110.170 H6 C3 H8 108.359
H6 C3 H10 108.326 H7 C4 H9 108.359
H7 C4 H11 108.326 H8 C3 H10 108.471
H9 C4 H11 108.471

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