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Geometry for CH2ClCH2CH3 (Propane, 1-chloro-) 1A gauche

1910171554
InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3 INChIKey=SNMVRZFUUCLYTO-UHFFFAOYSA-N

PBEPBE/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1783 0.8880 0.3072   -0.2125 0.8838 0.2975
C2 -1.1567 0.5651 -0.3550   1.1363 0.6042 -0.3563
C3 -1.8136 -0.7246 0.1435   1.8387 -0.6551 0.1576
Cl4 1.4627 -0.3480 -0.0679   -1.4484 -0.4029 -0.0699
H5 0.5799 1.8519 -0.0380   -0.6482 1.8285 -0.0588
H6 0.0917 0.9103 1.4047   -0.1313 0.9201 1.3951
H7 -1.8196 1.4289 -0.1547   1.7658 1.4940 -0.1623
H8 -1.0156 0.5276 -1.4493   1.0013 0.5507 -1.4507
H9 -2.7816 -0.8918 -0.3547   2.8143 -0.7911 -0.3353
H10 -1.1718 -1.5965 -0.0582   1.2306 -1.5522 -0.0377
H11 -1.9966 -0.6847 1.2308   2.0156 -0.5976 1.2451
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C1 1.5247 2.5681 1.8216 1.0998 1.1012 2.1207 2.1542 3.5166 2.8511 2.8384
C2 1.5247 1.5308 2.7887 2.1845 2.1850 1.1071 1.1040 2.1824 2.1819 2.1868
C3 2.5681 1.5308 3.3047 3.5214 2.8096 2.1741 2.1776 1.1014 1.1013 1.1033
Cl4 1.8216 2.7887 3.3047 2.3706 2.3731 3.7334 2.9693 4.2886 2.9153 3.7104
H5 1.0998 2.1845 3.5214 2.3706 1.7907 2.4393 2.5082 4.3506 3.8678 3.8318
H6 1.1012 2.1850 2.8096 2.3731 1.7907 2.5207 3.0851 3.8209 3.1655 2.6335
H7 2.1207 1.1071 2.1741 3.7334 2.4393 2.5207 1.7704 2.5201 3.0954 2.5334
H8 2.1542 1.1040 2.1776 2.9693 2.5082 3.0851 1.7704 2.5163 2.5439 3.1008
H9 3.5166 2.1824 1.1014 4.2886 4.3506 3.8209 2.5201 2.5163 1.7821 1.7813
H10 2.8511 2.1819 1.1013 2.9153 3.8678 3.1655 3.0954 2.5439 1.7821 1.7813
H11 2.8384 2.1868 1.1033 3.7104 3.8318 2.6335 2.5334 3.1008 1.7813 1.7813
Maximum atom distance is 4.3506Å between atoms H5 and H9.
picture of Propane, 1-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 114.379 C2 C1 Cl4 112.593
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 106.284 C1 C2 H8 109.014
C2 C1 H5 111.657 C2 C1 H6 111.613
C2 C3 H9 110.961 C2 C3 H10 110.929
C2 C3 H11 111.197 C3 C2 H7 109.966
C3 C2 H8 110.431 Cl4 C1 H5 105.818
Cl4 C1 H6 105.924 H5 C1 H6 108.894
H7 C2 H8 106.394 H9 C3 H10 108.012
H9 C3 H11 107.789 H10 C3 H11 107.807

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