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

PBE1PBE/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 0.5826   0.0000 0.5826 0.0000
C2 0.0000 1.2689 -0.2578   1.2689 -0.2578 0.0000
C3 0.0000 -1.2689 -0.2578   -1.2689 -0.2578 0.0000
H4 0.8805 0.0000 1.2488   0.0000 1.2488 0.8805
H5 -0.8805 0.0000 1.2488   0.0000 1.2488 -0.8805
H6 0.0000 2.1739 0.3694   2.1739 0.3694 0.0000
H7 0.0000 -2.1739 0.3694   -2.1739 0.3694 0.0000
H8 0.8879 1.3152 -0.9098   1.3152 -0.9098 0.8879
H9 -0.8879 1.3152 -0.9098   1.3152 -0.9098 -0.8879
H10 -0.8879 -1.3152 -0.9098   -1.3152 -0.9098 -0.8879
H11 0.8879 -1.3152 -0.9098   -1.3152 -0.9098 0.8879
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5220 1.5220 1.1041 1.1041 2.1843 2.1843 2.1784 2.1784 2.1784 2.1784
C2 1.5220 2.5378 2.1576 2.1576 1.1011 3.4995 1.1026 1.1026 2.8091 2.8091
C3 1.5220 2.5378 2.1576 2.1576 3.4995 1.1011 2.8091 2.8091 1.1026 1.1026
H4 1.1041 2.1576 2.1576 1.7610 2.5049 2.5049 2.5278 3.0849 3.0849 2.5278
H5 1.1041 2.1576 2.1576 1.7610 2.5049 2.5049 3.0849 2.5278 2.5278 3.0849
H6 2.1843 1.1011 3.4995 2.5049 2.5049 4.3478 1.7782 1.7782 3.8208 3.8208
H7 2.1843 3.4995 1.1011 2.5049 2.5049 4.3478 3.8208 3.8208 1.7782 1.7782
H8 2.1784 1.1026 2.8091 2.5278 3.0849 1.7782 3.8208 1.7759 3.1738 2.6304
H9 2.1784 1.1026 2.8091 3.0849 2.5278 1.7782 3.8208 1.7759 2.6304 3.1738
H10 2.1784 2.8091 1.1026 3.0849 2.5278 3.8208 1.7782 3.1738 2.6304 1.7759
H11 2.1784 2.8091 1.1026 2.5278 3.0849 3.8208 1.7782 2.6304 3.1738 1.7759
Maximum atom distance is 4.3478Å 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 112.967
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.763 C1 C2 H8 111.196
C1 C2 H9 111.196 C1 C3 H7 111.763
C1 C3 H10 111.196 C1 C3 H11 111.196
C2 C1 H4 109.461 C2 C1 H5 109.461
C3 C1 H4 109.461 C3 C1 H5 109.461
H4 C1 H5 105.775 H6 C2 H8 107.596
H6 C2 H9 107.596 H7 C3 H10 107.596
H7 C3 H11 107.596 H8 C2 H9 107.282
H10 C3 H11 107.282

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