return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CHClCH3 (Propane, 2-chloro-) 1A' CS

1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N

B97D3/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.9082 1.0265 0.0000   -0.5755 -0.7027 1.0265
C2 0.5819 -0.0768 0.0000   0.3687 0.4502 -0.0768
C3 0.5819 -0.9073 1.2767   1.3564 -0.3588 -0.9073
C4 0.5819 -0.9073 -1.2767   -0.6190 1.2591 -0.9073
H5 1.4235 0.6319 0.0000   0.9020 1.1013 0.6319
H6 1.4958 -1.5263 1.3030   1.9559 0.3315 -1.5263
H7 1.4958 -1.5263 -1.3030   -0.0603 1.9828 -1.5263
H8 0.5688 -0.2659 2.1697   2.0390 -0.9348 -0.2659
H9 0.5688 -0.2659 -2.1697   -1.3182 1.8148 -0.2659
H10 -0.2931 -1.5751 1.3068   0.8253 -1.0548 -1.5751
H11 -0.2931 -1.5751 -1.3068   -1.1967 0.6013 -1.5751
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8541 2.7550 2.7550 2.3649 3.7409 3.7409 2.9257 2.9257 2.9757 2.9757
C2 1.8541 1.5231 1.5231 1.1002 2.1527 2.1527 2.1780 2.1780 2.1722 2.1722
C3 2.7550 1.5231 2.5535 2.1696 1.1041 2.8060 1.0995 3.5057 1.1012 2.8083
C4 2.7550 1.5231 2.5535 2.1696 2.8060 1.1041 3.5057 1.0995 2.8083 1.1012
H5 2.3649 1.1002 2.1696 2.1696 2.5221 2.5221 2.4989 2.4989 3.0863 3.0863
H6 3.7409 2.1527 1.1041 2.8060 2.5221 2.6061 1.7886 3.8090 1.7896 3.1645
H7 3.7409 2.1527 2.8060 1.1041 2.5221 2.6061 3.8090 1.7886 3.1645 1.7896
H8 2.9257 2.1780 1.0995 3.5057 2.4989 1.7886 3.8090 4.3395 1.7893 3.8136
H9 2.9257 2.1780 3.5057 1.0995 2.4989 3.8090 1.7886 4.3395 3.8136 1.7893
H10 2.9757 2.1722 1.1012 2.8083 3.0863 1.7896 3.1645 1.7893 3.8136 2.6136
H11 2.9757 2.1722 2.8083 1.1012 3.0863 3.1645 1.7896 3.8136 1.7893 2.6136
Maximum atom distance is 4.3395Å 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 108.933 Cl1 C2 C4 108.933
C3 C2 C4 113.916
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.886 C2 C3 H6 109.008
C2 C3 H8 111.273 C2 C3 H10 110.708
C2 C4 H7 109.008 C2 C4 H9 111.273
C2 C4 H11 110.708 C3 C2 H5 110.562
C4 C2 H5 110.562 H6 C3 H8 108.514
H6 C3 H10 108.480 H7 C4 H9 108.514
H7 C4 H11 108.480 H8 C3 H10 108.789
H9 C4 H11 108.789

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