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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/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3809   0.0000 0.0000 0.3809
H2 0.0000 0.0000 1.4729   0.0000 0.0000 1.4729
C3 0.0000 1.4389 -0.0966   1.3060 0.6040 -0.0966
C4 1.2461 -0.7195 -0.0966   -1.1761 0.8291 -0.0966
C5 -1.2461 -0.7195 -0.0966   -0.1300 -1.4330 -0.0966
H6 0.0000 1.4731 -1.1861   1.3370 0.6183 -1.1861
H7 1.2757 -0.7365 -1.1861   -1.2040 0.8488 -1.1861
H8 -1.2757 -0.7365 -1.1861   -0.1331 -1.4671 -1.1861
H9 0.8823 1.9697 0.2564   1.4175 1.6275 0.2564
H10 -0.8823 1.9697 0.2564   2.1581 0.0259 0.2564
H11 1.2647 -1.7489 0.2564   -2.1182 0.4138 0.2564
H12 2.1470 -0.2208 0.2564   -1.1015 1.8560 0.2564
H13 -2.1470 -0.2208 0.2564   0.7008 -2.0414 0.2564
H14 -1.2647 -1.7489 0.2564   -1.0566 -1.8820 0.2564
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.0920 1.5161 1.5161 1.5161 2.1507 2.1507 2.1507 2.1619 2.1619 2.1619 2.1619 2.1619 2.1619
H2 1.0920 2.1293 2.1293 2.1293 3.0398 3.0398 3.0398 2.4775 2.4775 2.4775 2.4775 2.4775 2.4775
C3 1.5161 2.1293 2.4923 2.4923 1.0901 2.7472 2.7472 1.0885 1.0885 3.4477 2.7365 2.7365 3.4477
C4 1.5161 2.1293 2.4923 2.4923 2.7472 1.0901 2.7472 2.7365 3.4477 1.0885 1.0885 3.4477 2.7365
C5 1.5161 2.1293 2.4923 2.4923 2.7472 2.7472 1.0901 3.4477 2.7365 2.7365 3.4477 1.0885 1.0885
H6 2.1507 3.0398 1.0901 2.7472 2.7472 2.5515 2.5515 1.7624 1.7624 3.7499 3.0918 3.0918 3.7499
H7 2.1507 3.0398 2.7472 1.0901 2.7472 2.5515 2.5515 3.0918 3.7499 1.7624 1.7624 3.7499 3.0918
H8 2.1507 3.0398 2.7472 2.7472 1.0901 2.5515 2.5515 3.7499 3.0918 3.0918 3.7499 1.7624 1.7624
H9 2.1619 2.4775 1.0885 2.7365 3.4477 1.7624 3.0918 3.7499 1.7646 3.7383 2.5294 3.7383 4.2939
H10 2.1619 2.4775 1.0885 3.4477 2.7365 1.7624 3.7499 3.0918 1.7646 4.2939 3.7383 2.5294 3.7383
H11 2.1619 2.4775 3.4477 1.0885 2.7365 3.7499 1.7624 3.0918 3.7383 4.2939 1.7646 3.7383 2.5294
H12 2.1619 2.4775 2.7365 1.0885 3.4477 3.0918 1.7624 3.7499 2.5294 3.7383 1.7646 4.2939 3.7383
H13 2.1619 2.4775 2.7365 3.4477 1.0885 3.0918 3.7499 1.7624 3.7383 2.5294 3.7383 4.2939 1.7646
H14 2.1619 2.4775 3.4477 2.7365 1.0885 3.7499 3.0918 1.7624 4.2939 3.7383 2.5294 3.7383 1.7646
Maximum atom distance is 4.2939Å between atoms H9 and H14.
picture of Isobutane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C1 C4 110.561 C3 C1 C5 110.561
C4 C1 C5 110.561
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 110.154 C1 C3 H9 111.143
C1 C3 H10 111.143 C1 C4 H7 110.154
C1 C4 H11 111.143 C1 C4 H12 111.143
C1 C5 H8 110.154 C1 C5 H13 111.143
C1 C5 H14 111.143 H2 C1 C3 108.358
H2 C1 C4 108.358 H2 C1 C5 108.358
H6 C3 H9 107.990 H6 C3 H10 107.990
H7 C4 H11 107.990 H7 C4 H12 107.990
H8 C5 H13 107.990 H8 C5 H14 107.990
H9 C3 H10 108.304 H11 C4 H12 108.304
H13 C5 H14 108.304

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