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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

B3LYPultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8988 1.0285 0.0000   1.3651 0.0000 -0.0447
C2 0.5756 -0.0753 0.0000   -0.4227 0.0000 0.3979
C3 0.5756 -0.9086 1.2746   -1.0678 1.2746 -0.1296
C4 0.5756 -0.9086 -1.2746   -1.0678 -1.2746 -0.1296
H5 1.4210 0.6175 0.0000   -0.4215 0.0000 1.4909
H6 1.4799 -1.5297 1.3025   -2.1210 1.3025 0.1773
H7 1.4799 -1.5297 -1.3025   -2.1210 -1.3025 0.1773
H8 0.5657 -0.2742 2.1652   -0.5704 2.1652 0.2644
H9 0.5657 -0.2742 -2.1652   -0.5704 -2.1652 0.2644
H10 -0.2970 -1.5691 1.3090   -1.0267 1.3090 -1.2231
H11 -0.2970 -1.5691 -1.3090   -1.0267 -1.3090 -1.2231
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8418 2.7479 2.7479 2.3559 3.7281 3.7281 2.9206 2.9206 2.9703 2.9703
C2 1.8418 1.5228 1.5228 1.0930 2.1516 2.1516 2.1743 2.1743 2.1694 2.1694
C3 2.7479 1.5228 2.5493 2.1606 1.0974 2.8009 1.0935 3.4979 1.0949 2.8059
C4 2.7479 1.5228 2.5493 2.1606 2.8009 1.0974 3.4979 1.0935 2.8059 1.0949
H5 2.3559 1.0930 2.1606 2.1606 2.5120 2.5120 2.4929 2.4929 3.0734 3.0734
H6 3.7281 2.1516 1.0974 2.8009 2.5120 2.6050 1.7766 3.7996 1.7773 3.1589
H7 3.7281 2.1516 2.8009 1.0974 2.5120 2.6050 3.7996 1.7766 3.1589 1.7773
H8 2.9206 2.1743 1.0935 3.4979 2.4929 1.7766 3.7996 4.3304 1.7759 3.8067
H9 2.9206 2.1743 3.4979 1.0935 2.4929 3.7996 1.7766 4.3304 3.8067 1.7759
H10 2.9703 2.1694 1.0949 2.8059 3.0734 1.7773 3.1589 1.7759 3.8067 2.6181
H11 2.9703 2.1694 2.8059 1.0949 3.0734 3.1589 1.7773 3.8067 1.7759 2.6181
Maximum atom distance is 4.3304Å 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 109.143 Cl1 C2 C4 109.143
C3 C2 C4 113.651
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.832 C2 C3 H6 109.325
C2 C3 H8 111.361 C2 C3 H10 110.878
C2 C4 H7 109.325 C2 C4 H9 111.361
C2 C4 H11 110.878 C3 C2 H5 110.294
C4 C2 H5 110.294 H6 C3 H8 108.366
H6 C3 H10 108.333 H7 C4 H9 108.366
H7 C4 H11 108.333 H8 C3 H10 108.493
H9 C4 H11 108.493

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