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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

B2PLYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.9163 1.0126 0.0000   -0.5810 -0.7085 1.0126
C2 0.5888 -0.0546 0.0000   0.3734 0.4553 -0.0546
C3 0.5888 -0.9032 1.2757   1.3598 -0.3537 -0.9032
C4 0.5888 -0.9032 -1.2757   -0.6131 1.2643 -0.9032
H5 1.4237 0.6457 0.0000   0.9028 1.1008 0.6457
H6 1.4968 -1.5147 1.3013   1.9553 0.3322 -1.5147
H7 1.4968 -1.5147 -1.3013   -0.0571 1.9825 -1.5147
H8 0.5633 -0.2702 2.1646   2.0309 -0.9370 -0.2702
H9 0.5633 -0.2702 -2.1646   -1.3165 1.8081 -0.2702
H10 -0.2826 -1.5619 1.2854   0.8147 -1.0337 -1.5619
H11 -0.2826 -1.5619 -1.2854   -1.1732 0.5966 -1.5619
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8450 2.7501 2.7501 2.3686 3.7287 3.7287 2.9189 2.9189 2.9465 2.9465
C2 1.8450 1.5322 1.5322 1.0896 2.1563 2.1563 2.1754 2.1754 2.1642 2.1642
C3 2.7501 1.5322 2.5515 2.1734 1.0950 2.7999 1.0915 3.4981 1.0924 2.7844
C4 2.7501 1.5322 2.5515 2.1734 2.7999 1.0950 3.4981 1.0915 2.7844 1.0924
H5 2.3686 1.0896 2.1734 2.1734 2.5231 2.5231 2.5028 2.5028 3.0720 3.0720
H6 3.7287 2.1563 1.0950 2.7999 2.5231 2.6026 1.7791 3.7990 1.7801 3.1400
H7 3.7287 2.1563 2.7999 1.0950 2.5231 2.6026 3.7990 1.7791 3.1400 1.7801
H8 2.9189 2.1754 1.0915 3.4981 2.5028 1.7791 3.7990 4.3291 1.7768 3.7798
H9 2.9189 2.1754 3.4981 1.0915 2.5028 3.7990 1.7791 4.3291 3.7798 1.7768
H10 2.9465 2.1642 1.0924 2.7844 3.0720 1.7801 3.1400 1.7768 3.7798 2.5708
H11 2.9465 2.1642 2.7844 1.0924 3.0720 3.1400 1.7801 3.7798 1.7768 2.5708
Maximum atom distance is 4.3291Å 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 108.684 Cl1 C2 C4 108.684
C3 C2 C4 112.734
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 56.047 C2 C3 H6 109.193
C2 C3 H8 110.901 C2 C3 H10 109.959
C2 C4 H7 109.193 C2 C4 H9 110.901
C2 C4 H11 109.959 C3 C2 H5 110.850
C4 C2 H5 110.850 H6 C3 H8 108.919
H6 C3 H10 108.939 H7 C4 H9 108.919
H7 C4 H11 108.939 H8 C3 H10 108.896
H9 C4 H11 108.896

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