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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/cc-pVQZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8935 1.0254 0.0000   -0.5673 -0.6902 1.0254
C2 0.5724 -0.0765 0.0000   0.3634 0.4422 -0.0765
C3 0.5724 -0.9057 1.2703   1.3448 -0.3645 -0.9057
C4 0.5724 -0.9057 -1.2703   -0.6179 1.2488 -0.9057
H5 1.4113 0.6151 0.0000   0.8961 1.0902 0.6151
H6 1.4716 -1.5244 1.2995   1.9384 0.3117 -1.5244
H7 1.4716 -1.5244 -1.2995   -0.0695 1.9620 -1.5244
H8 0.5623 -0.2735 2.1556   2.0223 -0.9344 -0.2735
H9 0.5623 -0.2735 -2.1556   -1.3081 1.8032 -0.2735
H10 -0.2963 -1.5622 1.3049   0.8199 -1.0575 -1.5622
H11 -0.2963 -1.5622 -1.3049   -1.1962 0.5997 -1.5622
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8338 2.7371 2.7371 2.3410 3.7127 3.7127 2.9074 2.9074 2.9590 2.9590
C2 1.8338 1.5170 1.5170 1.0872 2.1433 2.1433 2.1646 2.1646 2.1598 2.1598
C3 2.7371 1.5170 2.5406 2.1518 1.0919 2.7920 1.0878 3.4837 1.0894 2.7960
C4 2.7371 1.5170 2.5406 2.1518 2.7920 1.0919 3.4837 1.0878 2.7960 1.0894
H5 2.3410 1.0872 2.1518 2.1518 2.5039 2.5039 2.4813 2.4813 3.0593 3.0593
H6 3.7127 2.1433 1.0919 2.7920 2.5039 2.5991 1.7675 3.7854 1.7683 3.1480
H7 3.7127 2.1433 2.7920 1.0919 2.5039 2.5991 3.7854 1.7675 3.1480 1.7683
H8 2.9074 2.1646 1.0878 3.4837 2.4813 1.7675 3.7854 4.3111 1.7668 3.7912
H9 2.9074 2.1646 3.4837 1.0878 2.4813 3.7854 1.7675 4.3111 3.7912 1.7668
H10 2.9590 2.1598 1.0894 2.7960 3.0593 1.7683 3.1480 1.7668 3.7912 2.6098
H11 2.9590 2.1598 2.7960 1.0894 3.0593 3.1480 1.7683 3.7912 1.7668 2.6098
Maximum atom distance is 4.3111Å 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 109.174 Cl1 C2 C4 109.174
C3 C2 C4 113.734
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.678 C2 C3 H6 109.397
C2 C3 H8 111.336 C2 C3 H10 110.855
C2 C4 H7 109.397 C2 C4 H9 111.336
C2 C4 H11 110.855 C3 C2 H5 110.347
C4 C2 H5 110.347 H6 C3 H8 108.366
H6 C3 H10 108.322 H7 C4 H9 108.366
H7 C4 H11 108.322 H8 C3 H10 108.481
H9 C4 H11 108.481

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