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 CH3CH(CH3)CH3 (Isobutane) 1A1 C3V

1910171554
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 INChIKey=NNPPMTNAJDCUHE-UHFFFAOYSA-N

B1B95/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3738   0.0000 0.0000 0.3738
H2 0.0000 0.0000 1.4717   0.0000 0.0000 1.4717
C3 0.0000 1.4525 -0.0955   0.0000 1.4525 -0.0955
C4 1.2579 -0.7262 -0.0955   1.2579 -0.7262 -0.0955
C5 -1.2579 -0.7262 -0.0955   -1.2579 -0.7262 -0.0955
H6 0.0000 1.5045 -1.1898   0.0000 1.5045 -1.1898
H7 1.3029 -0.7522 -1.1898   1.3029 -0.7522 -1.1898
H8 -1.3029 -0.7522 -1.1898   -1.3029 -0.7522 -1.1898
H9 0.8844 1.9878 0.2622   0.8844 1.9878 0.2622
H10 -0.8844 1.9878 0.2622   -0.8844 1.9878 0.2622
H11 1.2793 -1.7598 0.2622   1.2793 -1.7598 0.2622
H12 2.1637 -0.2280 0.2622   2.1637 -0.2280 0.2622
H13 -2.1637 -0.2280 0.2622   -2.1637 -0.2280 0.2622
H14 -1.2793 -1.7598 0.2622   -1.2793 -1.7598 0.2622
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.0979 1.5264 1.5264 1.5264 2.1698 2.1698 2.1698 2.1785 2.1785 2.1785 2.1785 2.1785 2.1785
H2 1.0979 2.1368 2.1368 2.1368 3.0573 3.0573 3.0573 2.4893 2.4893 2.4893 2.4893 2.4893 2.4893
C3 1.5264 2.1368 2.5158 2.5158 1.0955 2.7849 2.7849 1.0939 1.0939 3.4761 2.7629 2.7629 3.4761
C4 1.5264 2.1368 2.5158 2.5158 2.7849 1.0955 2.7849 2.7629 3.4761 1.0939 1.0939 3.4761 2.7629
C5 1.5264 2.1368 2.5158 2.5158 2.7849 2.7849 1.0955 3.4761 2.7629 2.7629 3.4761 1.0939 1.0939
H6 2.1698 3.0573 1.0955 2.7849 2.7849 2.6058 2.6058 1.7675 1.7675 3.7948 3.1291 3.1291 3.7948
H7 2.1698 3.0573 2.7849 1.0955 2.7849 2.6058 2.6058 3.1291 3.7948 1.7675 1.7675 3.7948 3.1291
H8 2.1698 3.0573 2.7849 2.7849 1.0955 2.6058 2.6058 3.7948 3.1291 3.1291 3.7948 1.7675 1.7675
H9 2.1785 2.4893 1.0939 2.7629 3.4761 1.7675 3.1291 3.7948 1.7688 3.7684 2.5586 3.7684 4.3274
H10 2.1785 2.4893 1.0939 3.4761 2.7629 1.7675 3.7948 3.1291 1.7688 4.3274 3.7684 2.5586 3.7684
H11 2.1785 2.4893 3.4761 1.0939 2.7629 3.7948 1.7675 3.1291 3.7684 4.3274 1.7688 3.7684 2.5586
H12 2.1785 2.4893 2.7629 1.0939 3.4761 3.1291 1.7675 3.7948 2.5586 3.7684 1.7688 4.3274 3.7684
H13 2.1785 2.4893 2.7629 3.4761 1.0939 3.1291 3.7948 1.7675 3.7684 2.5586 3.7684 4.3274 1.7688
H14 2.1785 2.4893 3.4761 2.7629 1.0939 3.7948 3.1291 1.7675 4.3274 3.7684 2.5586 3.7684 1.7688
Maximum atom distance is 4.3274Å between atoms H12 and H13.
picture of Isobutane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C1 C4 110.992 C3 C1 C5 110.992
C4 C1 C5 110.992
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 110.623 C1 C3 H9 111.417
C1 C3 H10 111.417 C1 C4 H7 110.623
C1 C4 H11 111.417 C1 C4 H12 111.417
C1 C5 H8 110.623 C1 C5 H13 111.417
C1 C5 H14 111.417 H2 C1 C3 107.904
H2 C1 C4 107.904 H2 C1 C5 107.904
H6 C3 H9 107.660 H6 C3 H10 107.660
H7 C4 H11 107.660 H7 C4 H12 107.660
H8 C5 H13 107.660 H8 C5 H14 107.660
H9 C3 H10 107.894 H11 C4 H12 107.894
H13 C5 H14 107.894

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