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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

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.9159 1.0256 0.0000   1.3743 0.0000 -0.0457
C2 0.5874 -0.0646 0.0000   -0.4261 0.0000 0.4095
C3 0.5874 -0.9105 1.2859   -1.0754 1.2859 -0.1327
C4 0.5874 -0.9105 -1.2859   -1.0754 -1.2859 -0.1327
H5 1.4283 0.6441 0.0000   -0.4211 0.0000 1.5092
H6 1.5029 -1.5311 1.3138   -2.1385 1.3138 0.1723
H7 1.5029 -1.5311 -1.3138   -2.1385 -1.3138 0.1723
H8 0.5697 -0.2720 2.1836   -0.5739 2.1836 0.2630
H9 0.5697 -0.2720 -2.1836   -0.5739 -2.1836 0.2630
H10 -0.2888 -1.5800 1.3114   -1.0277 1.3114 -1.2343
H11 -0.2888 -1.5800 -1.3114   -1.0277 -1.3114 -1.2343
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8570 2.7680 2.7680 2.3750 3.7567 3.7567 2.9426 2.9426 2.9837 2.9837
C2 1.8570 1.5392 1.5392 1.0997 2.1714 2.1714 2.1935 2.1935 2.1872 2.1872
C3 2.7680 1.5392 2.5718 2.1857 1.1063 2.8252 1.1017 3.5278 1.1030 2.8217
C4 2.7680 1.5392 2.5718 2.1857 2.8252 1.1063 3.5278 1.1017 2.8217 1.1030
H5 2.3750 1.0997 2.1857 2.1857 2.5423 2.5423 2.5189 2.5189 3.1008 3.1008
H6 3.7567 2.1714 1.1063 2.8252 2.5423 2.6277 1.7924 3.8325 1.7923 3.1787
H7 3.7567 2.1714 2.8252 1.1063 2.5423 2.6277 3.8325 1.7924 3.1787 1.7923
H8 2.9426 2.1935 1.1017 3.5278 2.5189 1.7924 3.8325 4.3672 1.7912 3.8292
H9 2.9426 2.1935 3.5278 1.1017 2.5189 3.8325 1.7924 4.3672 3.8292 1.7912
H10 2.9837 2.1872 1.1030 2.8217 3.1008 1.7923 3.1787 1.7912 3.8292 2.6228
H11 2.9837 2.1872 2.8217 1.1030 3.1008 3.1787 1.7923 3.8292 1.7912 2.6228
Maximum atom distance is 4.3672Å 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 108.823 Cl1 C2 C4 108.823
C3 C2 C4 113.323
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.817 C2 C3 H6 109.232
C2 C3 H8 111.237 C2 C3 H10 110.667
C2 C4 H7 109.232 C2 C4 H9 111.237
C2 C4 H11 110.667 C3 C2 H5 110.742
C4 C2 H5 110.742 H6 C3 H8 108.530
H6 C3 H10 108.434 H7 C4 H9 108.530
H7 C4 H11 108.434 H8 C3 H10 108.673
H9 C4 H11 108.673

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