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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

BLYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6037 0.0000   0.0606 -0.6007 0.0000
C2 0.9409 -0.6187 0.0000   -0.9983 0.5212 0.0000
C3 2.4311 -0.1592 0.0000   -2.4348 -0.0856 0.0000
Cl4 -1.7865 0.0717 0.0000   1.7847 0.1080 0.0000
H5 0.1306 1.2190 0.9003   -0.0076 -1.2260 0.9003
H6 0.1306 1.2190 -0.9003   -0.0076 -1.2260 -0.9003
H7 0.7341 -1.2335 -0.8911   -0.8542 1.1536 -0.8911
H8 0.7341 -1.2335 0.8911   -0.8542 1.1536 0.8911
H9 3.0989 -1.0360 0.0000   -3.1872 0.7198 0.0000
H10 2.6549 0.4456 -0.8949   -2.5968 -0.7098 -0.8949
H11 2.6549 0.4456 0.8949   -2.5968 -0.7098 0.8949
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C1 1.5426 2.5479 1.8640 1.0983 1.0983 2.1699 2.1699 3.5059 2.8062 2.8062
C2 1.5426 1.5594 2.8134 2.2010 2.2010 1.1022 1.1022 2.1979 2.2072 2.2072
C3 2.5479 1.5594 4.2239 2.8288 2.8288 2.1972 2.1972 1.1022 1.1031 1.1031
Cl4 1.8640 2.8134 4.2239 2.4088 2.4088 2.9751 2.9751 5.0094 4.5461 4.5461
H5 1.0983 2.2010 2.8288 2.4088 1.8007 3.0965 2.5257 3.8348 3.1927 2.6401
H6 1.0983 2.2010 2.8288 2.4088 1.8007 2.5257 3.0965 3.8348 2.6401 3.1927
H7 2.1699 1.1022 2.1972 2.9751 3.0965 2.5257 1.7823 2.5348 2.5513 3.1143
H8 2.1699 1.1022 2.1972 2.9751 2.5257 3.0965 1.7823 2.5348 3.1143 2.5513
H9 3.5059 2.1979 1.1022 5.0094 3.8348 3.8348 2.5348 2.5348 1.7870 1.7870
H10 2.8062 2.2072 1.1031 4.5461 3.1927 2.6401 2.5513 3.1143 1.7870 1.7898
H11 2.8062 2.2072 1.1031 4.5461 2.6401 3.1927 3.1143 2.5513 1.7870 1.7898
Maximum atom distance is 5.0094Å 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 110.445 C2 C1 Cl4 111.002
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.119 C1 C2 H8 109.119
C2 C1 H5 111.801 C2 C1 H6 111.801
C2 C3 H9 110.152 C2 C3 H10 110.826
C2 C3 H11 110.826 C3 C2 H7 110.101
C3 C2 H8 110.101 Cl4 C1 H5 105.896
Cl4 C1 H6 105.896 H5 C1 H6 110.121
H7 C2 H8 107.903 H9 C3 H10 108.253
H9 C3 H11 108.253 H10 C3 H11 108.444

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