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Geometry for C3H8 (Propane) 1A1 C2V

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

B97D3/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5883   0.0000 0.5883 0.0000
C2 0.0000 1.2782 -0.2606   1.2782 -0.2606 0.0000
C3 0.0000 -1.2782 -0.2606   -1.2782 -0.2606 0.0000
H4 0.8836 0.0000 1.2517   0.0000 1.2517 0.8836
H5 -0.8836 0.0000 1.2517   0.0000 1.2517 -0.8836
H6 0.0000 2.1827 0.3701   2.1827 0.3701 0.0000
H7 0.0000 -2.1827 0.3701   -2.1827 0.3701 0.0000
H8 0.8905 1.3201 -0.9116   1.3201 -0.9116 0.8905
H9 -0.8905 1.3201 -0.9116   1.3201 -0.9116 -0.8905
H10 -0.8905 -1.3201 -0.9116   -1.3201 -0.9116 -0.8905
H11 0.8905 -1.3201 -0.9116   -1.3201 -0.9116 0.8905
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5344 1.5344 1.1049 1.1049 2.1936 2.1936 2.1875 2.1875 2.1875 2.1875
C2 1.5344 2.5565 2.1683 2.1683 1.1026 3.5179 1.1039 1.1039 2.8228 2.8228
C3 1.5344 2.5565 2.1683 2.1683 3.5179 1.1026 2.8228 2.8228 1.1039 1.1039
H4 1.1049 2.1683 2.1683 1.7673 2.5144 2.5144 2.5343 3.0935 3.0935 2.5343
H5 1.1049 2.1683 2.1683 1.7673 2.5144 2.5144 3.0935 2.5343 2.5343 3.0935
H6 2.1936 1.1026 3.5179 2.5144 2.5144 4.3654 1.7832 1.7832 3.8347 3.8347
H7 2.1936 3.5179 1.1026 2.5144 2.5144 4.3654 3.8347 3.8347 1.7832 1.7832
H8 2.1875 1.1039 2.8228 2.5343 3.0935 1.7832 3.8347 1.7810 3.1847 2.6402
H9 2.1875 1.1039 2.8228 3.0935 2.5343 1.7832 3.8347 1.7810 2.6402 3.1847
H10 2.1875 2.8228 1.1039 3.0935 2.5343 3.8347 1.7832 3.1847 2.6402 1.7810
H11 2.1875 2.8228 1.1039 2.5343 3.0935 3.8347 1.7832 2.6402 3.1847 1.7810
Maximum atom distance is 4.3654Å 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 112.825
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.524 C1 C2 H8 110.968
C1 C2 H9 110.968 C1 C3 H7 111.524
C1 C3 H10 110.968 C1 C3 H11 110.968
C2 C1 H4 109.398 C2 C1 H5 109.398
C3 C1 H4 109.398 C3 C1 H5 109.398
H4 C1 H5 106.207 H6 C2 H8 107.834
H6 C2 H9 107.834 H7 C3 H10 107.834
H7 C3 H11 107.834 H8 C2 H9 107.544
H10 C3 H11 107.544

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