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 C5H12 (Propane, 2,2-dimethyl-) 1A1 TD

1910171554
InChI=1S/C5H12/c1-5(2,3)4/h1-4H3 INChIKey=CRSOQBOWXPBRES-UHFFFAOYSA-N

wB97X-D/TZVP


Point group is Td
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0000   0.0000 0.0000 0.0000
C2 0.8839 0.8839 0.8839   0.8839 0.8839 0.8839
C3 -0.8839 -0.8839 0.8839   0.8839 -0.8839 -0.8839
C4 -0.8839 0.8839 -0.8839   -0.8839 0.8839 -0.8839
C5 0.8839 -0.8839 -0.8839   -0.8839 -0.8839 0.8839
H6 1.5260 0.2755 1.5260   1.5260 0.2755 1.5260
H7 1.5260 1.5260 0.2755   0.2755 1.5260 1.5260
H8 0.2755 1.5260 1.5260   1.5260 1.5260 0.2755
H9 -1.5260 -1.5260 0.2755   0.2755 -1.5260 -1.5260
H10 -0.2755 -1.5260 1.5260   1.5260 -1.5260 -0.2755
H11 -1.5260 -0.2755 1.5260   1.5260 -0.2755 -1.5260
H12 -1.5260 0.2755 -1.5260   -1.5260 0.2755 -1.5260
H13 -1.5260 1.5260 -0.2755   -0.2755 1.5260 -1.5260
H14 -0.2755 1.5260 -1.5260   -1.5260 1.5260 -0.2755
H15 1.5260 -1.5260 -0.2755   -0.2755 -1.5260 1.5260
H16 0.2755 -1.5260 -1.5260   -1.5260 -1.5260 0.2755
H17 1.5260 -0.2755 -1.5260   -1.5260 -0.2755 1.5260
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5310 1.5310 1.5310 1.5310 2.1757 2.1757 2.1757 2.1757 2.1757 2.1757 2.1757 2.1757 2.1757 2.1757 2.1757 2.1757
C2 1.5310 2.5001 2.5001 2.5001 1.0931 1.0931 1.0931 3.4621 2.7504 2.7504 3.4621 2.7504 2.7504 2.7504 3.4621 2.7504
C3 1.5310 2.5001 2.5001 2.5001 2.7504 3.4621 2.7504 1.0931 1.0931 1.0931 2.7504 2.7504 3.4621 2.7504 2.7504 3.4621
C4 1.5310 2.5001 2.5001 2.5001 3.4621 2.7504 2.7504 2.7504 3.4621 2.7504 1.0931 1.0931 1.0931 3.4621 2.7504 2.7504
C5 1.5310 2.5001 2.5001 2.5001 2.7504 2.7504 3.4621 2.7504 2.7504 3.4621 2.7504 3.4621 2.7504 1.0931 1.0931 1.0931
H6 2.1757 1.0931 2.7504 3.4621 2.7504 1.7685 1.7685 3.7583 2.5478 3.1014 4.3163 3.7583 3.7583 2.5478 3.7583 3.1014
H7 2.1757 1.0931 3.4621 2.7504 2.7504 1.7685 1.7685 4.3163 3.7583 3.7583 3.7583 3.1014 2.5478 3.1014 3.7583 2.5478
H8 2.1757 1.0931 2.7504 2.7504 3.4621 1.7685 1.7685 3.7583 3.1014 2.5478 3.7583 2.5478 3.1014 3.7583 4.3163 3.7583
H9 2.1757 3.4621 1.0931 2.7504 2.7504 3.7583 4.3163 3.7583 1.7685 1.7685 2.5478 3.1014 3.7583 3.1014 2.5478 3.7583
H10 2.1757 2.7504 1.0931 3.4621 2.7504 2.5478 3.7583 3.1014 1.7685 1.7685 3.7583 3.7583 4.3163 2.5478 3.1014 3.7583
H11 2.1757 2.7504 1.0931 2.7504 3.4621 3.1014 3.7583 2.5478 1.7685 1.7685 3.1014 2.5478 3.7583 3.7583 3.7583 4.3163
H12 2.1757 3.4621 2.7504 1.0931 2.7504 4.3163 3.7583 3.7583 2.5478 3.7583 3.1014 1.7685 1.7685 3.7583 2.5478 3.1014
H13 2.1757 2.7504 2.7504 1.0931 3.4621 3.7583 3.1014 2.5478 3.1014 3.7583 2.5478 1.7685 1.7685 4.3163 3.7583 3.7583
H14 2.1757 2.7504 3.4621 1.0931 2.7504 3.7583 2.5478 3.1014 3.7583 4.3163 3.7583 1.7685 1.7685 3.7583 3.1014 2.5478
H15 2.1757 2.7504 2.7504 3.4621 1.0931 2.5478 3.1014 3.7583 3.1014 2.5478 3.7583 3.7583 4.3163 3.7583 1.7685 1.7685
H16 2.1757 3.4621 2.7504 2.7504 1.0931 3.7583 3.7583 4.3163 2.5478 3.1014 3.7583 2.5478 3.7583 3.1014 1.7685 1.7685
H17 2.1757 2.7504 3.4621 2.7504 1.0931 3.1014 2.5478 3.7583 3.7583 3.7583 4.3163 3.1014 3.7583 2.5478 1.7685 1.7685
Maximum atom distance is 4.3163Å between atoms H6 and H12.
picture of Propane, 2,2-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 C3 109.471 C2 C1 C4 109.471
C2 C1 C5 109.471 C3 C1 C4 109.471
C3 C1 C5 109.471 C4 C1 C5 109.471
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 110.917 C1 C2 H7 110.917
C1 C2 H8 110.917 C1 C3 H9 110.917
C1 C3 H10 110.917 C1 C3 H11 110.917
C1 C4 H12 110.917 C1 C4 H13 110.917
C1 C4 H14 110.917 C1 C5 H15 110.917
C1 C5 H16 110.917 C1 C5 H17 110.917
H6 C2 H7 107.988 H6 C2 H8 107.988
H7 C2 H8 107.988 H9 C3 H10 107.988
H9 C3 H11 107.988 H10 C3 H11 107.988
H12 C4 H13 107.988 H12 C4 H14 107.988
H13 C4 H14 107.988 H15 C5 H16 107.988
H15 C5 H17 107.988 H16 C5 H17 107.988

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