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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

HF/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8849 1.0206 0.0000   1.3500 0.0000 -0.0449
C2 0.5666 -0.0719 0.0000   -0.4125 0.0000 0.3949
C3 0.5666 -0.9030 1.2681   -1.0583 1.2681 -0.1284
C4 0.5666 -0.9030 -1.2681   -1.0583 -1.2681 -0.1284
H5 1.4044 0.6068 0.0000   -0.4129 0.0000 1.4731
H6 1.4585 -1.5204 1.2917   -2.0995 1.2917 0.1758
H7 1.4585 -1.5204 -1.2917   -2.0995 -1.2917 0.1758
H8 0.5622 -0.2734 2.1469   -0.5664 2.1469 0.2646
H9 0.5622 -0.2734 -2.1469   -0.5664 -2.1469 0.2646
H10 -0.3001 -1.5506 1.3042   -1.0157 1.3042 -1.2094
H11 -0.3001 -1.5506 -1.3042   -1.0157 -1.3042 -1.2094
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8166 2.7231 2.7231 2.3264 3.6900 3.6900 2.8944 2.8944 2.9417 2.9417
C2 1.8166 1.5162 1.5162 1.0782 2.1359 2.1359 2.1563 2.1563 2.1537 2.1537
C3 2.7231 1.5162 2.5362 2.1423 1.0850 2.7802 1.0810 3.4726 1.0824 2.7905
C4 2.7231 1.5162 2.5362 2.1423 2.7802 1.0850 3.4726 1.0810 2.7905 1.0824
H5 2.3264 1.0782 2.1423 2.1423 2.4892 2.4892 2.4684 2.4684 3.0431 3.0431
H6 3.6900 2.1359 1.0850 2.7802 2.4892 2.5834 1.7577 3.7659 1.7589 3.1356
H7 3.6900 2.1359 2.7802 1.0850 2.4892 2.5834 3.7659 1.7577 3.1356 1.7589
H8 2.8944 2.1563 1.0810 3.4726 2.4684 1.7577 3.7659 4.2938 1.7563 3.7794
H9 2.8944 2.1563 3.4726 1.0810 2.4684 3.7659 1.7577 4.2938 3.7794 1.7563
H10 2.9417 2.1537 1.0824 2.7905 3.0431 1.7589 3.1356 1.7563 3.7794 2.6083
H11 2.9417 2.1537 2.7905 1.0824 3.0431 3.1356 1.7589 3.7794 1.7563 2.6083
Maximum atom distance is 4.2938Å 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 109.247 Cl1 C2 C4 109.247
C3 C2 C4 113.515
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.596 C2 C3 H6 109.274
C2 C3 H8 111.137 C2 C3 H10 110.842
C2 C4 H7 109.274 C2 C4 H9 111.137
C2 C4 H11 110.842 C3 C2 H5 110.183
C4 C2 H5 110.183 H6 C3 H8 108.485
H6 C3 H10 108.484 H7 C4 H9 108.485
H7 C4 H11 108.484 H8 C3 H10 108.548
H9 C4 H11 108.548

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