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Geometry for C3H8 (Propane) 1A1 C2V

1910171554
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 INChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N

CCD/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 0.5940   0.0000 0.5940 0.0000
C2 0.0000 1.2897 -0.2638   1.2897 -0.2638 0.0000
C3 0.0000 -1.2897 -0.2638   -1.2897 -0.2638 0.0000
H4 0.8851 0.0000 1.2561   0.0000 1.2561 0.8851
H5 -0.8851 0.0000 1.2561   0.0000 1.2561 -0.8851
H6 0.0000 2.1920 0.3702   2.1920 0.3702 0.0000
H7 0.0000 -2.1920 0.3702   -2.1920 0.3702 0.0000
H8 0.8922 1.3275 -0.9126   1.3275 -0.9126 0.8922
H9 -0.8922 1.3275 -0.9126   1.3275 -0.9126 -0.8922
H10 -0.8922 -1.3275 -0.9126   -1.3275 -0.9126 -0.8922
H11 0.8922 -1.3275 -0.9126   -1.3275 -0.9126 0.8922
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5489 1.5489 1.1054 1.1054 2.2034 2.2034 2.1973 2.1973 2.1973 2.1973
C2 1.5489 2.5794 2.1811 2.1811 1.1028 3.5390 1.1038 1.1038 2.8402 2.8402
C3 1.5489 2.5794 2.1811 2.1811 3.5390 1.1028 2.8402 2.8402 1.1038 1.1038
H4 1.1054 2.1811 2.1811 1.7702 2.5245 2.5245 2.5428 3.1023 3.1023 2.5428
H5 1.1054 2.1811 2.1811 1.7702 2.5245 2.5245 3.1023 2.5428 2.5428 3.1023
H6 2.2034 1.1028 3.5390 2.5245 2.5245 4.3841 1.7858 1.7858 3.8508 3.8508
H7 2.2034 3.5390 1.1028 2.5245 2.5245 4.3841 3.8508 3.8508 1.7858 1.7858
H8 2.1973 1.1038 2.8402 2.5428 3.1023 1.7858 3.8508 1.7844 3.1989 2.6550
H9 2.1973 1.1038 2.8402 3.1023 2.5428 1.7858 3.8508 1.7844 2.6550 3.1989
H10 2.1973 2.8402 1.1038 3.1023 2.5428 3.8508 1.7858 3.1989 2.6550 1.7844
H11 2.1973 2.8402 1.1038 2.5428 3.1023 3.8508 1.7858 2.6550 3.1989 1.7844
Maximum atom distance is 4.3841Å between atoms H6 and H7.
picture of Propane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 C3 112.742
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.279 C1 C2 H8 110.734
C1 C2 H9 110.734 C1 C3 H7 111.279
C1 C3 H10 110.734 C1 C3 H11 110.734
C2 C1 H4 109.375 C2 C1 H5 109.375
C3 C1 H4 109.375 C3 C1 H5 109.375
H4 C1 H5 106.400 H6 C2 H8 108.053
H6 C2 H9 108.053 H7 C3 H10 108.053
H7 C3 H11 108.053 H8 C2 H9 107.861
H10 C3 H11 107.861

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