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Geometry for CH3CH(CH3)CH3 (Isobutane) 1A1 C3V

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

MP2=FULL/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3796   0.0000 0.0000 0.3796
H2 0.0000 0.0000 1.4863   0.0000 0.0000 1.4863
C3 0.0000 1.4547 -0.0965   -0.4359 1.3879 -0.0965
C4 1.2598 -0.7274 -0.0965   1.4199 -0.3164 -0.0965
C5 -1.2598 -0.7274 -0.0965   -0.9840 -1.0714 -0.0965
H6 0.0000 1.4972 -1.1998   -0.4486 1.4284 -1.1998
H7 1.2966 -0.7486 -1.1998   1.4614 -0.3257 -1.1998
H8 -1.2966 -0.7486 -1.1998   -1.0127 -1.1027 -1.1998
H9 0.8920 1.9944 0.2620   0.2534 2.1701 0.2620
H10 -0.8920 1.9944 0.2620   -1.4487 1.6355 0.2620
H11 1.2812 -1.7697 0.2620   1.7526 -1.3045 0.2620
H12 2.1732 -0.2247 0.2620   2.1407 0.4369 0.2620
H13 -2.1732 -0.2247 0.2620   -2.0060 -0.8656 0.2620
H14 -1.2812 -1.7697 0.2620   -0.6920 -2.0723 0.2620
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.1067 1.5306 1.5306 1.5306 2.1763 2.1763 2.1763 2.1880 2.1880 2.1880 2.1880 2.1880 2.1880
H2 1.1067 2.1498 2.1498 2.1498 3.0753 3.0753 3.0753 2.5045 2.5045 2.5045 2.5045 2.5045 2.5045
C3 1.5306 2.1498 2.5196 2.5196 1.1042 2.7845 2.7845 1.1025 1.1025 3.4881 2.7698 2.7698 3.4881
C4 1.5306 2.1498 2.5196 2.5196 2.7845 1.1042 2.7845 2.7698 3.4881 1.1025 1.1025 3.4881 2.7698
C5 1.5306 2.1498 2.5196 2.5196 2.7845 2.7845 1.1042 3.4881 2.7698 2.7698 3.4881 1.1025 1.1025
H6 2.1763 3.0753 1.1042 2.7845 2.7845 2.5933 2.5933 1.7832 1.7832 3.8015 3.1344 3.1344 3.8015
H7 2.1763 3.0753 2.7845 1.1042 2.7845 2.5933 2.5933 3.1344 3.8015 1.7832 1.7832 3.8015 3.1344
H8 2.1763 3.0753 2.7845 2.7845 1.1042 2.5933 2.5933 3.8015 3.1344 3.1344 3.8015 1.7832 1.7832
H9 2.1880 2.5045 1.1025 2.7698 3.4881 1.7832 3.1344 3.8015 1.7841 3.7842 2.5624 3.7842 4.3464
H10 2.1880 2.5045 1.1025 3.4881 2.7698 1.7832 3.8015 3.1344 1.7841 4.3464 3.7842 2.5624 3.7842
H11 2.1880 2.5045 3.4881 1.1025 2.7698 3.8015 1.7832 3.1344 3.7842 4.3464 1.7841 3.7842 2.5624
H12 2.1880 2.5045 2.7698 1.1025 3.4881 3.1344 1.7832 3.8015 2.5624 3.7842 1.7841 4.3464 3.7842
H13 2.1880 2.5045 2.7698 3.4881 1.1025 3.1344 3.8015 1.7832 3.7842 2.5624 3.7842 4.3464 1.7841
H14 2.1880 2.5045 3.4881 2.7698 1.1025 3.8015 3.1344 1.7832 4.3464 3.7842 2.5624 3.7842 1.7841
Maximum atom distance is 4.3464Å 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 110.786 C3 C1 C5 110.786
C4 C1 C5 110.786
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 110.329 C1 C3 H9 111.353
C1 C3 H10 111.353 C1 C4 H7 110.329
C1 C4 H11 111.353 C1 C4 H12 111.353
C1 C5 H8 110.329 C1 C5 H13 111.353
C1 C5 H14 111.353 H2 C1 C3 108.122
H2 C1 C4 108.122 H2 C1 C5 108.122
H6 C3 H9 107.820 H6 C3 H10 107.820
H7 C4 H11 107.820 H7 C4 H12 107.820
H8 C5 H13 107.820 H8 C5 H14 107.820
H9 C3 H10 108.020 H11 C4 H12 108.020
H13 C5 H14 108.020

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