return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H8 (Propane) 1A1 C2V

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

B3LYPultrafine/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5844   0.0000 0.5844 0.0000
C2 0.0000 1.2741 -0.2590   1.2741 -0.2590 0.0000
C3 0.0000 -1.2741 -0.2590   -1.2741 -0.2590 0.0000
H4 0.8734 0.0000 1.2420   0.0000 1.2420 0.8734
H5 -0.8734 0.0000 1.2420   0.0000 1.2420 -0.8734
H6 0.0000 2.1686 0.3657   2.1686 0.3657 0.0000
H7 0.0000 -2.1686 0.3657   -2.1686 0.3657 0.0000
H8 0.8807 1.3191 -0.9034   1.3191 -0.9034 0.8807
H9 -0.8807 1.3191 -0.9034   1.3191 -0.9034 -0.8807
H10 -0.8807 -1.3191 -0.9034   -1.3191 -0.9034 -0.8807
H11 0.8807 -1.3191 -0.9034   -1.3191 -0.9034 0.8807
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5280 1.5280 1.0933 1.0933 2.1797 2.1797 2.1747 2.1747 2.1747 2.1747
C2 1.5280 2.5483 2.1540 2.1540 1.0911 3.4990 1.0922 1.0922 2.8135 2.8135
C3 1.5280 2.5483 2.1540 2.1540 3.4990 1.0911 2.8135 2.8135 1.0922 1.0922
H4 1.0933 2.1540 2.1540 1.7469 2.4968 2.4968 2.5186 3.0692 3.0692 2.5186
H5 1.0933 2.1540 2.1540 1.7469 2.4968 2.4968 3.0692 2.5186 2.5186 3.0692
H6 2.1797 1.0911 3.4990 2.4968 2.4968 4.3373 1.7629 1.7629 3.8146 3.8146
H7 2.1797 3.4990 1.0911 2.4968 2.4968 4.3373 3.8146 3.8146 1.7629 1.7629
H8 2.1747 1.0922 2.8135 2.5186 3.0692 1.7629 3.8146 1.7614 3.1722 2.6383
H9 2.1747 1.0922 2.8135 3.0692 2.5186 1.7629 3.8146 1.7614 2.6383 3.1722
H10 2.1747 2.8135 1.0922 3.0692 2.5186 3.8146 1.7629 3.1722 2.6383 1.7614
H11 2.1747 2.8135 1.0922 2.5186 3.0692 3.8146 1.7629 2.6383 3.1722 1.7614
Maximum atom distance is 4.3373Å 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 112.992
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.567 C1 C2 H8 111.103
C1 C2 H9 111.103 C1 C3 H7 111.567
C1 C3 H10 111.103 C1 C3 H11 111.103
C2 C1 H4 109.391 C2 C1 H5 109.391
C3 C1 H4 109.391 C3 C1 H5 109.391
H4 C1 H5 106.047 H6 C2 H8 107.700
H6 C2 H9 107.700 H7 C3 H10 107.700
H7 C3 H11 107.700 H8 C2 H9 107.480
H10 C3 H11 107.480

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