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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

CCD/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5847 0.0000   0.0785 -0.5794 0.0000
C2 0.8944 -0.6444 0.0000   -0.9729 0.5185 0.0000
C3 2.3725 -0.2523 0.0000   -2.3849 -0.0685 0.0000
Cl4 -1.7373 0.1441 0.0000   1.7410 0.0905 0.0000
H5 0.1741 1.1945 0.8846   -0.0121 -1.2070 0.8846
H6 0.1741 1.1945 -0.8846   -0.0121 -1.2070 -0.8846
H7 0.6666 -1.2522 -0.8777   -0.8287 1.1513 -0.8777
H8 0.6666 -1.2522 0.8777   -0.8287 1.1513 0.8777
H9 3.0065 -1.1390 0.0000   -3.1322 0.7251 0.0000
H10 2.6228 0.3384 -0.8831   -2.5536 -0.6875 -0.8831
H11 2.6228 0.3384 0.8831   -2.5536 -0.6875 0.8831
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C1 1.5201 2.5158 1.7923 1.0884 1.0884 2.1422 2.1422 3.4656 2.7784 2.7784
C2 1.5201 1.5292 2.7474 2.1640 2.1640 1.0916 1.0916 2.1692 2.1756 2.1756
C3 2.5158 1.5292 4.1289 2.7765 2.7765 2.1633 2.1633 1.0901 1.0916 1.0916
Cl4 1.7923 2.7474 4.1289 2.3536 2.3536 2.9153 2.9153 4.9143 4.4529 4.4529
H5 1.0884 2.1640 2.7765 2.3536 1.7692 3.0553 2.4958 3.7750 3.1391 2.5941
H6 1.0884 2.1640 2.7765 2.3536 1.7692 2.4958 3.0553 3.7750 2.5941 3.1391
H7 2.1422 1.0916 2.1633 2.9153 3.0553 2.4958 1.7554 2.5017 2.5213 3.0753
H8 2.1422 1.0916 2.1633 2.9153 2.4958 3.0553 1.7554 2.5017 3.0753 2.5213
H9 3.4656 2.1692 1.0901 4.9143 3.7750 3.7750 2.5017 2.5017 1.7635 1.7635
H10 2.7784 2.1756 1.0916 4.4529 3.1391 2.5941 2.5213 3.0753 1.7635 1.7662
H11 2.7784 2.1756 1.0916 4.4529 2.5941 3.1391 3.0753 2.5213 1.7635 1.7662
Maximum atom distance is 4.9143Å 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 111.186 C2 C1 Cl4 111.813
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.110 C1 C2 H8 109.110
C2 C1 H5 111.034 C2 C1 H6 111.034
C2 C3 H9 110.709 C2 C3 H10 111.127
C2 C3 H11 111.127 C3 C2 H7 110.149
C3 C2 H8 110.149 Cl4 C1 H5 107.022
Cl4 C1 H6 107.022 H5 C1 H6 108.728
H7 C2 H8 107.035 H9 C3 H10 107.868
H9 C3 H11 107.868 H10 C3 H11 108.002

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