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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

PBEPBE/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.9009 1.0251 0.0000   1.3640 0.0000 -0.0446
C2 0.5771 -0.0754 0.0000   -0.4249 0.0000 0.3978
C3 0.5771 -0.9057 1.2744   -1.0661 1.2744 -0.1296
C4 0.5771 -0.9057 -1.2744   -1.0661 -1.2744 -0.1296
H5 1.4205 0.6299 0.0000   -0.4159 0.0000 1.4973
H6 1.4869 -1.5282 1.3055   -2.1248 1.3055 0.1776
H7 1.4869 -1.5282 -1.3055   -2.1248 -1.3055 0.1776
H8 0.5646 -0.2681 2.1690   -0.5657 2.1690 0.2657
H9 0.5646 -0.2681 -2.1690   -0.5657 -2.1690 0.2657
H10 -0.2983 -1.5715 1.3074   -1.0242 1.3074 -1.2287
H11 -0.2983 -1.5715 -1.3074   -1.0242 -1.3074 -1.2287
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8428 2.7453 2.7453 2.3548 3.7316 3.7316 2.9197 2.9197 2.9690 2.9690
C2 1.8428 1.5210 1.5210 1.0995 2.1547 2.1547 2.1776 2.1776 2.1712 2.1712
C3 2.7453 1.5210 2.5489 2.1665 1.1028 2.8056 1.0986 3.5020 1.1004 2.8064
C4 2.7453 1.5210 2.5489 2.1665 2.8056 1.1028 3.5020 1.0986 2.8064 1.1004
H5 2.3548 1.0995 2.1665 2.1665 2.5231 2.5231 2.4987 2.4987 3.0838 3.0838
H6 3.7316 2.1547 1.1028 2.8056 2.5231 2.6111 1.7844 3.8093 1.7857 3.1649
H7 3.7316 2.1547 2.8056 1.1028 2.5231 2.6111 3.8093 1.7844 3.1649 1.7857
H8 2.9197 2.1776 1.0986 3.5020 2.4987 1.7844 3.8093 4.3380 1.7849 3.8117
H9 2.9197 2.1776 3.5020 1.0986 2.4987 3.8093 1.7844 4.3380 3.8117 1.7849
H10 2.9690 2.1712 1.1004 2.8064 3.0838 1.7857 3.1649 1.7849 3.8117 2.6149
H11 2.9690 2.1712 2.8064 1.1004 3.0838 3.1649 1.7857 3.8117 1.7849 2.6149
Maximum atom distance is 4.3380Å 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 109.026 Cl1 C2 C4 109.026
C3 C2 C4 113.832
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.806 C2 C3 H6 109.376
C2 C3 H8 111.435 C2 C3 H10 110.820
C2 C4 H7 109.376 C2 C4 H9 111.435
C2 C4 H11 110.820 C3 C2 H5 110.499
C4 C2 H5 110.499 H6 C3 H8 108.304
H6 C3 H10 108.297 H7 C4 H9 108.304
H7 C4 H11 108.297 H8 C3 H10 108.521
H9 C4 H11 108.521

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