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Geometry for C6H12 (2,3-dimethylbut-1-ene) 1A' C2

1910171554
InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3 INChIKey=OWWIWYDDISJUMY-UHFFFAOYSA-N

B1B95/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9507 -1.8135 0.0000   -1.8654 -0.8443 0.0000
C2 -0.0631 -0.8160 0.0000   -0.8182 -0.0158 0.0000
C3 -0.5178 0.6278 0.0000   0.5968 -0.5532 0.0000
C4 1.4140 -1.0895 0.0000   -1.0059 1.4746 0.0000
C5 -0.0631 1.3724 1.2571   1.3665 -0.1423 1.2571
C6 -0.0631 1.3724 -1.2571   1.3665 -0.1423 -1.2571
H7 -0.6400 -2.8530 0.0000   -2.8853 -0.4740 0.0000
H8 -2.0187 -1.6209 0.0000   -1.7348 -1.9216 0.0000
H9 -1.6131 0.6122 0.0000   0.5180 -1.6458 0.0000
H10 1.6131 -2.1617 0.0000   -2.0648 1.7354 0.0000
H11 1.9024 -0.6579 -0.8785   -0.5468 1.9373 -0.8785
H12 1.9024 -0.6579 0.8785   -0.5468 1.9373 0.8785
H13 -0.4928 2.3770 1.2808   2.3445 -0.6294 1.2808
H14 -0.3735 0.8485 2.1637   0.8255 -0.4219 2.1637
H15 1.0244 1.4830 1.2839   1.5397 0.9369 1.2839
H16 -0.4928 2.3770 -1.2808   2.3445 -0.6294 -1.2808
H17 -0.3735 0.8485 -2.1637   0.8255 -0.4219 -2.1637
H18 1.0244 1.4830 -1.2839   1.5397 0.9369 -1.2839
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3353 2.4794 2.4731 3.5381 3.5381 1.0850 1.0852 2.5145 2.5874 3.2012 3.2012 4.4057 3.4786 4.0517 4.4057 3.4786 4.0517
C2 1.3353 1.5136 1.5022 2.5237 2.5237 2.1172 2.1148 2.1077 2.1495 2.1587 2.1587 3.4670 2.7474 2.8489 3.4670 2.7474 2.8489
C3 2.4794 1.5136 2.5847 1.5302 1.5302 3.4830 2.7035 1.0954 3.5102 2.8779 2.8779 2.1682 2.1797 2.1813 2.1682 2.1797 2.1813
C4 2.4731 1.5022 2.5847 3.1341 3.1341 2.7072 3.4736 3.4726 1.0905 1.0939 1.0939 4.1585 3.4106 2.9014 4.1585 3.4106 2.9014
C5 3.5381 2.5237 1.5302 3.1341 2.5142 4.4461 3.7900 2.1356 4.1085 3.5421 2.8511 1.0929 1.0921 1.0934 2.7631 3.4746 2.7661
C6 3.5381 2.5237 1.5302 3.1341 2.5142 4.4461 3.7900 2.1356 4.1085 2.8511 3.5421 2.7631 3.4746 2.7661 1.0929 1.0921 1.0934
H7 1.0850 2.1172 3.4830 2.7072 4.4461 4.4461 1.8491 3.5993 2.3568 3.4719 3.4719 5.3866 4.2958 4.8187 5.3866 4.2958 4.8187
H8 1.0852 2.1148 2.7035 3.4736 3.7900 3.7900 1.8491 2.2696 3.6718 4.1321 4.1321 4.4668 3.6723 4.5324 4.4668 3.6723 4.5324
H9 2.5145 2.1077 1.0954 3.4726 2.1356 2.1356 3.5993 2.2696 4.2547 3.8398 3.8398 2.4515 2.5048 3.0599 2.4515 2.5048 3.0599
H10 2.5874 2.1495 3.5102 1.0905 4.1085 4.1085 2.3568 3.6718 4.2547 1.7654 1.7654 5.1648 4.2059 3.9088 5.1648 4.2059 3.9088
H11 3.2012 2.1587 2.8779 1.0939 3.5421 2.8511 3.4719 4.1321 3.8398 1.7654 1.7571 4.4284 4.0871 3.1671 3.8871 3.0167 2.3492
H12 3.2012 2.1587 2.8779 1.0939 2.8511 3.5421 3.4719 4.1321 3.8398 1.7654 1.7571 3.8871 3.0167 2.3492 4.4284 4.0871 3.1671
H13 4.4057 3.4670 2.1682 4.1585 1.0929 2.7631 5.3866 4.4668 2.4515 5.1648 4.4284 3.8871 1.7692 1.7610 2.5617 3.7703 3.1111
H14 3.4786 2.7474 2.1797 3.4106 1.0921 3.4746 4.2958 3.6723 2.5048 4.2059 4.0871 3.0167 1.7692 1.7694 3.7703 4.3274 3.7740
H15 4.0517 2.8489 2.1813 2.9014 1.0934 2.7661 4.8187 4.5324 3.0599 3.9088 3.1671 2.3492 1.7610 1.7694 3.1111 3.7740 2.5678
H16 4.4057 3.4670 2.1682 4.1585 2.7631 1.0929 5.3866 4.4668 2.4515 5.1648 3.8871 4.4284 2.5617 3.7703 3.1111 1.7692 1.7610
H17 3.4786 2.7474 2.1797 3.4106 3.4746 1.0921 4.2958 3.6723 2.5048 4.2059 3.0167 4.0871 3.7703 4.3274 3.7740 1.7692 1.7694
H18 4.0517 2.8489 2.1813 2.9014 2.7661 1.0934 4.8187 4.5324 3.0599 3.9088 2.3492 3.1671 3.1111 3.7740 2.5678 1.7610 1.7694
Maximum atom distance is 5.3866Å between atoms H7 and H13.
picture of 2,3-dimethylbut-1-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.854 C1 C2 C4 121.175
C2 C3 C5 112.017 C2 C3 C6 112.017
C3 C2 C4 117.971 C5 C3 C6 110.476
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.692 C2 C1 H8 121.440
C2 C3 H9 106.667 C2 C4 H10 111.010
C2 C4 H11 111.543 C2 C4 H12 111.543
C3 C5 H13 110.383 C3 C5 H14 111.350
C3 C5 H15 111.402 C3 C6 H16 110.383
C3 C6 H17 111.350 C3 C6 H18 111.402
C5 C3 H9 107.700 C6 C3 H9 107.700
H7 C1 H8 116.868 H10 C4 H11 107.841
H10 C4 H12 107.841 H11 C4 H12 106.859
H13 C5 H14 108.130 H13 C5 H15 107.309
H14 C5 H15 108.112 H16 C6 H17 108.130
H16 C6 H18 107.309 H17 C6 H18 108.112

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