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Geometry for CH2ClCH2CH3 (Propane, 1-chloro-) 1A' anti

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

B3PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5842 0.0000   0.0338 -0.5832 0.0000
C2 0.9053 -0.6362 0.0000   -0.9406 0.5828 0.0000
C3 2.3800 -0.2315 0.0000   -2.3894 0.0934 0.0000
Cl4 -1.7459 0.1288 0.0000   1.7504 -0.0275 0.0000
H5 0.1585 1.2018 0.8880   -0.0887 -1.2089 0.8880
H6 0.1585 1.2018 -0.8880   -0.0887 -1.2089 -0.8880
H7 0.6810 -1.2500 -0.8803   -0.7522 1.2085 -0.8803
H8 0.6810 -1.2500 0.8803   -0.7522 1.2085 0.8803
H9 3.0233 -1.1177 0.0000   -3.0829 0.9408 0.0000
H10 2.6330 0.3629 -0.8859   -2.6076 -0.5147 -0.8859
H11 2.6330 0.3629 0.8859   -2.6076 -0.5147 0.8859
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C1 1.5195 2.5159 1.8043 1.0932 1.0932 2.1454 2.1454 3.4694 2.7869 2.7869
C2 1.5195 1.5293 2.7593 2.1736 2.1736 1.0963 1.0963 2.1721 2.1836 2.1836
C3 2.5159 1.5293 4.1416 2.7889 2.7889 2.1677 2.1677 1.0951 1.0964 1.0964
Cl4 1.8043 2.7593 4.1416 2.3593 2.3593 2.9268 2.9268 4.9294 4.4738 4.4738
H5 1.0932 2.1736 2.7889 2.3593 1.7760 3.0677 2.5068 3.7915 3.1581 2.6129
H6 1.0932 2.1736 2.7889 2.3593 1.7760 2.5068 3.0677 3.7915 2.6129 3.1581
H7 2.1454 1.0963 2.1677 2.9268 3.0677 2.5068 1.7605 2.5057 2.5322 3.0873
H8 2.1454 1.0963 2.1677 2.9268 2.5068 3.0677 1.7605 2.5057 3.0873 2.5322
H9 3.4694 2.1721 1.0951 4.9294 3.7915 3.7915 2.5057 2.5057 1.7690 1.7690
H10 2.7869 2.1836 1.0964 4.4738 3.1581 2.6129 2.5322 3.0873 1.7690 1.7718
H11 2.7869 2.1836 1.0964 4.4738 2.6129 3.1581 3.0873 2.5322 1.7690 1.7718
Maximum atom distance is 4.9294Å between atoms Cl4 and H9.
picture of Propane, 1-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 111.221 C2 C1 Cl4 111.950
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.136 C1 C2 H8 109.136
C2 C1 H5 111.553 C2 C1 H6 111.553
C2 C3 H9 110.629 C2 C3 H10 111.471
C2 C3 H11 111.471 C3 C2 H7 110.207
C3 C2 H8 110.207 Cl4 C1 H5 106.431
Cl4 C1 H6 106.431 H5 C1 H6 108.641
H7 C2 H8 106.822 H9 C3 H10 107.647
H9 C3 H11 107.647 H10 C3 H11 107.800

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