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Geometry for (Propane, 2,2-dichloro-) 1A1 C2V

1910171554
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 INChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N

B2PLYP=FULL/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3410   0.0000 0.3410 0.0000
Cl2 1.4705 0.0000 -0.7188   1.4705 -0.7188 0.0000
Cl3 -1.4705 0.0000 -0.7188   -1.4705 -0.7188 0.0000
C4 0.0000 1.2704 1.1742   0.0000 1.1742 1.2704
C5 0.0000 -1.2704 1.1742   0.0000 1.1742 -1.2704
H6 0.0000 2.1537 0.5356   0.0000 0.5356 2.1537
H7 0.0000 -2.1537 0.5356   0.0000 0.5356 -2.1537
H8 -0.8900 1.2895 1.8076   -0.8900 1.8076 1.2895
H9 0.8900 1.2895 1.8076   0.8900 1.8076 1.2895
H10 0.8900 -1.2895 1.8076   0.8900 1.8076 -1.2895
H11 -0.8900 -1.2895 1.8076   -0.8900 1.8076 -1.2895
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8126 1.8126 1.5193 1.5193 2.1625 2.1625 2.1461 2.1461 2.1461 2.1461
Cl2 1.8126 2.9409 2.7129 2.7129 2.8938 2.8938 3.6901 2.8952 2.8952 3.6901
Cl3 1.8126 2.9409 2.7129 2.7129 2.8938 2.8938 2.8952 3.6901 3.6901 2.8952
C4 1.5193 2.7129 2.7129 2.5408 1.0900 3.4832 1.0925 1.0925 2.7832 2.7832
C5 1.5193 2.7129 2.7129 2.5408 3.4832 1.0900 2.7832 2.7832 1.0925 1.0925
H6 2.1625 2.8938 2.8938 1.0900 3.4832 4.3074 1.7767 1.7767 3.7770 3.7770
H7 2.1625 2.8938 2.8938 3.4832 1.0900 4.3074 3.7770 3.7770 1.7767 1.7767
H8 2.1461 3.6901 2.8952 1.0925 2.7832 1.7767 3.7770 1.7799 3.1336 2.5790
H9 2.1461 2.8952 3.6901 1.0925 2.7832 1.7767 3.7770 1.7799 2.5790 3.1336
H10 2.1461 2.8952 3.6901 2.7832 1.0925 3.7770 1.7767 3.1336 2.5790 1.7799
H11 2.1461 3.6901 2.8952 2.7832 1.0925 3.7770 1.7767 2.5790 3.1336 1.7799
Maximum atom distance is 4.3074Å between atoms H6 and H7.
picture of Propane, 2,2-dichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 C1 Cl3 108.437 Cl2 C1 C4 108.703
Cl2 C1 C5 108.703 Cl3 C1 C4 108.703
Cl3 C1 C5 108.703 C4 C1 C5 113.481
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.873 C1 C4 H8 109.425
C1 C4 H9 109.425 C1 C5 H7 110.873
C1 C5 H10 109.425 C1 C5 H11 109.425
H6 C4 H8 108.995 H6 C4 H9 108.995
H7 C5 H10 108.995 H7 C5 H11 108.995
H8 C4 H9 109.101 H10 C5 H11 109.101

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