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

wB97X-D/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3902   0.0000 0.0000 0.3902
H2 0.0000 0.0000 1.4888   0.0000 0.0000 1.4888
C3 0.0000 1.4575 -0.0991   1.4095 0.3709 -0.0991
C4 1.2622 -0.7287 -0.0991   -1.0259 1.0352 -0.0991
C5 -1.2622 -0.7287 -0.0991   -0.3835 -1.4061 -0.0991
H6 0.0000 1.4866 -1.1960   1.4377 0.3783 -1.1960
H7 1.2875 -0.7433 -1.1960   -1.0465 1.0559 -1.1960
H8 -1.2875 -0.7433 -1.1960   -0.3912 -1.4342 -1.1960
H9 0.8884 1.9910 0.2571   1.6994 1.3658 0.2571
H10 -0.8884 1.9910 0.2571   2.1515 -0.3524 0.2571
H11 1.2801 -1.7649 0.2571   -2.0325 0.7888 0.2571
H12 2.1685 -0.2261 0.2571   -0.7706 2.0395 0.2571
H13 -2.1685 -0.2261 0.2571   0.3332 -2.1546 0.2571
H14 -1.2801 -1.7649 0.2571   -1.3810 -1.6871 0.2571
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.0986 1.5374 1.5374 1.5374 2.1740 2.1740 2.1740 2.1843 2.1843 2.1843 2.1843 2.1843 2.1843
H2 1.0986 2.1554 2.1554 2.1554 3.0689 3.0689 3.0689 2.5041 2.5041 2.5041 2.5041 2.5041 2.5041
C3 1.5374 2.1554 2.5244 2.5244 1.0973 2.7757 2.7757 1.0958 1.0958 3.4855 2.7683 2.7683 3.4855
C4 1.5374 2.1554 2.5244 2.5244 2.7757 1.0973 2.7757 2.7683 3.4855 1.0958 1.0958 3.4855 2.7683
C5 1.5374 2.1554 2.5244 2.5244 2.7757 2.7757 1.0973 3.4855 2.7683 2.7683 3.4855 1.0958 1.0958
H6 2.1740 3.0689 1.0973 2.7757 2.7757 2.5749 2.5749 1.7763 1.7763 3.7845 3.1221 3.1221 3.7845
H7 2.1740 3.0689 2.7757 1.0973 2.7757 2.5749 2.5749 3.1221 3.7845 1.7763 1.7763 3.7845 3.1221
H8 2.1740 3.0689 2.7757 2.7757 1.0973 2.5749 2.5749 3.7845 3.1221 3.1221 3.7845 1.7763 1.7763
H9 2.1843 2.5041 1.0958 2.7683 3.4855 1.7763 3.1221 3.7845 1.7768 3.7763 2.5602 3.7763 4.3370
H10 2.1843 2.5041 1.0958 3.4855 2.7683 1.7763 3.7845 3.1221 1.7768 4.3370 3.7763 2.5602 3.7763
H11 2.1843 2.5041 3.4855 1.0958 2.7683 3.7845 1.7763 3.1221 3.7763 4.3370 1.7768 3.7763 2.5602
H12 2.1843 2.5041 2.7683 1.0958 3.4855 3.1221 1.7763 3.7845 2.5602 3.7763 1.7768 4.3370 3.7763
H13 2.1843 2.5041 2.7683 3.4855 1.0958 3.1221 3.7845 1.7763 3.7763 2.5602 3.7763 4.3370 1.7768
H14 2.1843 2.5041 3.4855 2.7683 1.0958 3.7845 3.1221 1.7763 4.3370 3.7763 2.5602 3.7763 1.7768
Maximum atom distance is 4.3370Å 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 110.369 C3 C1 C5 110.369
C4 C1 C5 110.369
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 110.082 C1 C3 H9 110.986
C1 C3 H10 110.986 C1 C4 H7 110.082
C1 C4 H11 110.986 C1 C4 H12 110.986
C1 C5 H8 110.082 C1 C5 H13 110.986
C1 C5 H14 110.986 H2 C1 C3 108.558
H2 C1 C4 108.558 H2 C1 C5 108.558
H6 C3 H9 108.180 H6 C3 H10 108.180
H7 C4 H11 108.180 H7 C4 H12 108.180
H8 C5 H13 108.180 H8 C5 H14 108.180
H9 C3 H10 108.330 H11 C4 H12 108.330
H13 C5 H14 108.330

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