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Geometry for C6H14 (Butane, 2,2-dimethyl-) 1A' C1

1910171554
InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 INChIKey=HNRMPXKDFBEGFZ-UHFFFAOYSA-N

B3LYP/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.9036 -1.0730 0.0000   -2.1852 -0.0180 0.0000
C2 1.1690 0.2694 0.0000   -0.8794 -0.8160 0.0000
C3 -0.3762 0.2195 0.0000   0.4356 -0.0029 0.0000
C4 -0.8976 1.6663 0.0000   1.6084 -0.9976 0.0000
C5 -0.8976 -0.4975 1.2555   0.5305 0.8786 1.2555
C6 -0.8976 -0.4975 -1.2555   0.5305 0.8786 -1.2555
H7 -1.9892 1.6894 0.0000   2.5664 -0.4739 0.0000
H8 2.9826 -0.9113 0.0000   -3.0402 -0.6957 0.0000
H9 -0.5266 -0.0179 2.1636   0.4477 0.2778 2.1636
H10 -0.5266 -0.0179 -2.1636   0.4477 0.2778 -2.1636
H11 -0.5944 -1.5451 1.2810   -0.2544 1.6358 1.2810
H12 -0.5944 -1.5451 -1.2810   -0.2544 1.6358 -1.2810
H13 -1.9889 -0.4725 1.2869   1.4891 1.4006 1.2869
H14 -1.9889 -0.4725 -1.2869   1.4891 1.4006 -1.2869
H15 1.6648 -1.6699 0.8811   -2.2754 0.6185 0.8811
H16 1.6648 -1.6699 -0.8811   -2.2754 0.6185 -0.8811
H17 1.4893 0.8450 0.8739   -0.8703 -1.4746 0.8739
H18 1.4893 0.8450 -0.8739   -0.8703 -1.4746 -0.8739
H19 -0.5516 2.2097 0.8820   1.5791 -1.6412 0.8820
H20 -0.5516 2.2097 -0.8820   1.5791 -1.6412 -0.8820
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5304 2.6208 3.9180 3.1232 3.1232 4.7734 1.0910 3.4206 3.4206 2.8467 2.8467 4.1435 4.1435 1.0907 1.0907 2.1481 2.1481 4.1931 4.1931
C2 1.5304 1.5460 2.4944 2.5368 2.5368 3.4627 2.1642 2.7638 2.7638 2.8360 2.8360 3.4898 3.4898 2.1870 2.1870 1.0944 1.0944 2.7391 2.7391
C3 2.6208 1.5460 1.5379 1.5369 1.5369 2.1823 3.5441 2.1817 2.1817 2.1914 2.1914 2.1762 2.1762 2.9175 2.9175 2.1529 2.1529 2.1839 2.1839
C4 3.9180 2.4944 1.5379 2.5017 2.5017 1.0918 4.6584 2.7668 2.7668 3.4707 3.4707 2.7243 2.7243 4.2980 4.2980 2.6712 2.6712 1.0922 1.0922
C5 3.1232 2.5368 1.5369 2.5017 2.5110 2.7478 4.0992 1.0920 3.4724 1.0909 2.7610 1.0920 2.7668 2.8427 3.5363 2.7650 3.4690 2.7547 3.4666
C6 3.1232 2.5368 1.5369 2.5017 2.5110 2.7478 4.0992 3.4724 1.0920 2.7610 1.0909 2.7668 1.0920 3.5363 2.8427 3.4690 2.7650 3.4666 2.7547
H7 4.7734 3.4627 2.1823 1.0918 2.7478 2.7478 5.6109 3.1201 3.1201 3.7481 3.7481 2.5159 2.5159 5.0411 5.0411 3.6846 3.6846 1.7650 1.7650
H8 1.0910 2.1642 3.5441 4.6584 4.0992 4.0992 5.6109 4.2183 4.2183 3.8520 3.8520 5.1541 5.1541 1.7574 1.7574 2.4655 2.4655 4.7968 4.7968
H9 3.4206 2.7638 2.1817 2.7668 1.0920 3.4724 3.1201 4.2183 4.3272 1.7652 3.7686 1.7646 3.7750 3.0292 4.0989 2.5439 3.7463 2.5701 3.7733
H10 3.4206 2.7638 2.1817 2.7668 3.4724 1.0920 3.1201 4.2183 4.3272 3.7686 1.7652 3.7750 1.7646 4.0989 3.0292 3.7463 2.5439 3.7733 2.5701
H11 2.8467 2.8360 2.1914 3.4707 1.0909 2.7610 3.7481 3.8520 1.7652 3.7686 2.5621 1.7593 3.1127 2.2977 3.1296 3.1969 3.8338 3.7762 4.3335
H12 2.8467 2.8360 2.1914 3.4707 2.7610 1.0909 3.7481 3.8520 3.7686 1.7652 2.5621 3.1127 1.7593 3.1296 2.2977 3.8338 3.1969 4.3335 3.7762
H13 4.1435 3.4898 2.1762 2.7243 1.0920 2.7668 2.5159 5.1541 1.7646 3.7750 1.7593 3.1127 2.5737 3.8663 4.4140 3.7423 4.3015 3.0699 3.7369
H14 4.1435 3.4898 2.1762 2.7243 2.7668 1.0920 2.5159 5.1541 3.7750 1.7646 3.1127 1.7593 2.5737 4.4140 3.8663 4.3015 3.7423 3.7369 3.0699
H15 1.0907 2.1870 2.9175 4.2980 2.8427 3.5363 5.0411 1.7574 3.0292 4.0989 2.2977 3.1296 3.8663 4.4140 1.7621 2.5210 3.0717 4.4681 4.8033
H16 1.0907 2.1870 2.9175 4.2980 3.5363 2.8427 5.0411 1.7574 4.0989 3.0292 3.1296 2.2977 4.4140 3.8663 1.7621 3.0717 2.5210 4.8033 4.4681
H17 2.1481 1.0944 2.1529 2.6712 2.7650 3.4690 3.6846 2.4655 2.5439 3.7463 3.1969 3.8338 3.7423 4.3015 2.5210 3.0717 1.7478 2.4551 3.0184
H18 2.1481 1.0944 2.1529 2.6712 3.4690 2.7650 3.6846 2.4655 3.7463 2.5439 3.8338 3.1969 4.3015 3.7423 3.0717 2.5210 1.7478 3.0184 2.4551
H19 4.1931 2.7391 2.1839 1.0922 2.7547 3.4666 1.7650 4.7968 2.5701 3.7733 3.7762 4.3335 3.0699 3.7369 4.4681 4.8033 2.4551 3.0184 1.7639
H20 4.1931 2.7391 2.1839 1.0922 3.4666 2.7547 1.7650 4.7968 3.7733 2.5701 4.3335 3.7762 3.7369 3.0699 4.8033 4.4681 3.0184 2.4551 1.7639
Maximum atom distance is 5.6109Å between atoms H7 and H8.
picture of Butane, 2,2-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 116.838 C2 C3 C4 107.967
C2 C3 C5 110.741 C2 C3 C6 110.741
C4 C3 C5 108.897 C4 C3 C6 108.897
C5 C3 C6 109.545
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H17 108.716 C1 C2 H18 108.716
C2 C1 H8 110.166 C2 C1 H15 112.020
C2 C1 H16 112.020 C3 C2 H17 108.032
C3 C2 H18 108.032 C3 C4 H7 111.030
C3 C4 H19 111.141 C3 C4 H20 111.141
C3 C5 H9 111.047 C3 C5 H11 111.890
C3 C5 H13 110.599 C3 C6 H10 111.047
C3 C6 H12 111.890 C3 C6 H14 110.599
H7 C4 H19 107.831 H7 C4 H20 107.831
H8 C1 H15 107.317 H8 C1 H16 107.317
H9 C5 H11 107.930 H9 C5 H13 107.796
H10 C6 H12 107.930 H10 C6 H14 107.796
H11 C5 H13 107.402 H12 C6 H14 107.402
H15 C1 H16 107.769 H17 C2 H18 105.984
H19 C4 H20 107.707

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