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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

B3PW91/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0311 -2.1809 0.0000   -2.1806 0.0462 0.0000
C2 0.8379 -0.8705 0.0000   -0.8647 0.8439 0.0000
C3 0.0000 0.4332 0.0000   0.4332 -0.0030 0.0000
C4 0.9776 1.6270 0.0000   1.6337 0.9663 0.0000
C5 -0.8834 0.5153 1.2594   0.5092 -0.8870 1.2594
C6 -0.8834 0.5153 -1.2594   0.5092 -0.8870 -1.2594
H7 0.4250 2.5754 0.0000   2.5783 0.4071 0.0000
H8 0.7105 -3.0422 0.0000   -3.0372 0.7316 0.0000
H9 -0.2681 0.4421 2.1657   0.4402 -0.2712 2.1657
H10 -0.2681 0.4421 -2.1657   0.4402 -0.2712 -2.1657
H11 -1.6264 -0.2905 1.2755   -0.3018 -1.6244 1.2755
H12 -1.6264 -0.2905 -1.2755   -0.3018 -1.6244 -1.2755
H13 -1.4193 1.4730 1.2822   1.4631 -1.4295 1.2822
H14 -1.4193 1.4730 -1.2822   1.4631 -1.4295 -1.2822
H15 -0.6049 -2.2569 0.8891   -2.2610 -0.5892 0.8891
H16 -0.6049 -2.2569 -0.8891   -2.2610 -0.5892 -0.8891
H17 1.4926 -0.8516 0.8841   -0.8412 1.4985 0.8841
H18 1.4926 -0.8516 -0.8841   -0.8412 1.4985 -0.8841
H19 1.6190 1.5992 0.8906   1.6104 1.6079 0.8906
H20 1.6190 1.5992 -0.8906   1.6104 1.6079 -0.8906
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 1.5389 2.6143 3.9238 3.1132 3.1132 4.7726 1.0971 3.4146 3.4146 2.8192 2.8192 4.1351 4.1351 1.0958 1.0958 2.1645 2.1645 4.1958 4.1958
C2 1.5389 1.5497 2.5014 2.5435 2.5435 3.4705 2.1755 2.7634 2.7634 2.8348 2.8348 3.4973 3.4973 2.1896 2.1896 1.1003 1.1003 2.7391 2.7391
C3 2.6143 1.5497 1.5430 1.5405 1.5405 2.1840 3.5473 2.1822 2.1822 2.1900 2.1900 2.1770 2.1770 2.8970 2.8970 2.1587 2.1587 2.1850 2.1850
C4 3.9238 2.5014 1.5430 2.5070 2.5070 1.0977 4.6768 2.7652 2.7652 3.4763 3.4763 2.7226 2.7226 4.2871 4.2871 2.6814 2.6814 1.0979 1.0979
C5 3.1132 2.5435 1.5405 2.5070 2.5188 2.7463 4.0967 1.0979 3.4807 1.0962 2.7617 1.0977 2.7684 2.8106 3.5183 2.7667 3.4797 2.7519 3.4727
C6 3.1132 2.5435 1.5405 2.5070 2.5188 2.7463 4.0967 3.4807 1.0979 2.7617 1.0962 2.7684 1.0977 3.5183 2.8106 3.4797 2.7667 3.4727 2.7519
H7 4.7726 3.4705 2.1840 1.0977 2.7463 2.7463 5.6249 3.1180 3.1180 3.7482 3.7482 2.5021 2.5021 5.0202 5.0202 3.6967 3.6967 1.7809 1.7809
H8 1.0971 2.1755 3.5473 4.6768 4.0967 4.0967 5.6249 4.2176 4.2176 3.8288 3.8288 5.1544 5.1544 1.7713 1.7713 2.4884 2.4884 4.8127 4.8127
H9 3.4146 2.7634 2.1822 2.7652 1.0979 3.4807 3.1180 4.2176 4.3314 1.7816 3.7714 1.7801 3.7783 3.0045 4.0902 2.5330 3.7517 2.5546 3.7738
H10 3.4146 2.7634 2.1822 2.7652 3.4807 1.0979 3.1180 4.2176 4.3314 3.7714 1.7816 3.7783 1.7801 4.0902 3.0045 3.7517 2.5330 3.7738 2.5546
H11 2.8192 2.8348 2.1900 3.4763 1.0962 2.7617 3.7482 3.8288 1.7816 3.7714 2.5510 1.7757 3.1136 2.2493 3.0976 3.1932 3.8350 3.7753 4.3355
H12 2.8192 2.8348 2.1900 3.4763 2.7617 1.0962 3.7482 3.8288 3.7714 1.7816 2.5510 3.1136 1.7757 3.0976 2.2493 3.8350 3.1932 4.3355 3.7753
H13 4.1351 3.4973 2.1770 2.7226 1.0977 2.7684 2.5021 5.1544 1.7801 3.7783 1.7757 3.1136 2.5644 3.8379 4.3920 3.7472 4.3099 3.0660 3.7374
H14 4.1351 3.4973 2.1770 2.7226 2.7684 1.0977 2.5021 5.1544 3.7783 1.7801 3.1136 1.7757 2.5644 4.3920 3.8379 4.3099 3.7472 3.7374 3.0660
H15 1.0958 2.1896 2.8970 4.2871 2.8106 3.5183 5.0202 1.7713 3.0045 4.0902 2.2493 3.0976 3.8379 4.3920 1.7782 2.5248 3.0853 4.4514 4.7940
H16 1.0958 2.1896 2.8970 4.2871 3.5183 2.8106 5.0202 1.7713 4.0902 3.0045 3.0976 2.2493 4.3920 3.8379 1.7782 3.0853 2.5248 4.7940 4.4514
H17 2.1645 1.1003 2.1587 2.6814 2.7667 3.4797 3.6967 2.4884 2.5330 3.7517 3.1932 3.8350 3.7472 4.3099 2.5248 3.0853 1.7683 2.4541 3.0285
H18 2.1645 1.1003 2.1587 2.6814 3.4797 2.7667 3.6967 2.4884 3.7517 2.5330 3.8350 3.1932 4.3099 3.7472 3.0853 2.5248 1.7683 3.0285 2.4541
H19 4.1958 2.7391 2.1850 1.0979 2.7519 3.4727 1.7809 4.8127 2.5546 3.7738 3.7753 4.3355 3.0660 3.7374 4.4514 4.7940 2.4541 3.0285 1.7812
H20 4.1958 2.7391 2.1850 1.0979 3.4727 2.7519 1.7809 4.8127 3.7738 2.5546 4.3355 3.7753 3.7374 3.0660 4.7940 4.4514 3.0285 2.4541 1.7812
Maximum atom distance is 5.6249Å 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 115.648 C2 C3 C4 107.955
C2 C3 C5 110.787 C2 C3 C6 110.787
C4 C3 C5 108.789 C4 C3 C6 108.789
C5 C3 C6 109.671
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H17 109.064 C1 C2 H18 109.064
C2 C1 H8 110.109 C2 C1 H15 111.304
C2 C1 H16 111.304 C3 C2 H17 107.893
C3 C2 H18 107.893 C3 C4 H7 110.459
C3 C4 H19 110.524 C3 C4 H20 110.524
C3 C5 H9 110.482 C3 C5 H11 111.193
C3 C5 H13 110.086 C3 C6 H10 110.482
C3 C6 H12 111.193 C3 C6 H14 110.086
H7 C4 H19 108.418 H7 C4 H20 108.418
H8 C1 H15 107.760 H8 C1 H16 107.760
H9 C5 H11 108.584 H9 C5 H13 108.340
H10 C6 H12 108.584 H10 C6 H14 108.340
H11 C5 H13 108.071 H12 C6 H14 108.071
H15 C1 H16 108.466 H17 C2 H18 106.938
H19 C4 H20 108.426

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