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Geometry for C6H14 (Butane, 2,3-dimethyl-) 1Ag C2H

1910171554
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 INChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N

HF/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2314 0.7365 0.0000   -0.0938 0.2115 0.7365
C2 0.2314 -0.7365 0.0000   0.0938 -0.2115 -0.7365
H3 -1.3204 0.7346 0.0000   -0.5351 1.2071 0.7346
H4 1.3204 -0.7346 0.0000   0.5351 -1.2071 -0.7346
C5 0.2314 1.4945 1.2480   1.2347 0.2942 1.4945
C6 0.2314 1.4945 -1.2480   -1.0471 -0.7172 1.4945
C7 -0.2314 -1.4945 1.2480   1.0471 0.7172 -1.4945
C8 -0.2314 -1.4945 -1.2480   -1.2347 -0.2942 -1.4945
H9 1.3132 1.4644 1.3417   1.7588 -0.6569 1.4644
H10 1.3132 1.4644 -1.3417   -0.6944 -1.7443 1.4644
H11 -1.3132 -1.4644 1.3417   0.6944 1.7443 -1.4644
H12 -1.3132 -1.4644 -1.3417   -1.7588 0.6569 -1.4644
H13 -0.0626 2.5362 1.1889   1.0616 0.5391 2.5362
H14 -0.1924 1.0913 2.1575   1.8944 1.0502 1.0913
H15 -0.0626 2.5362 -1.1889   -1.1123 -0.4245 2.5362
H16 -0.1924 1.0913 -2.1575   -2.0504 -0.6983 1.0913
H17 0.0626 -2.5362 1.1889   1.1123 0.4245 -2.5362
H18 0.1924 -1.0913 2.1575   2.0504 0.6983 -1.0913
H19 0.0626 -2.5362 -1.1889   -1.0616 -0.5391 -2.5362
H20 0.1924 -1.0913 -2.1575   -1.8944 -1.0502 -1.0913
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5439 1.0890 2.1382 1.5317 1.5317 2.5563 2.5563 2.1716 2.1716 2.7954 2.7954 2.1636 2.1868 2.1636 2.1868 3.4943 2.8592 3.4943 2.8592
C2 1.5439 2.1382 1.0890 2.5563 2.5563 1.5317 1.5317 2.7954 2.7954 2.1716 2.1716 3.4943 2.8592 3.4943 2.8592 2.1636 2.1868 2.1636 2.1868
H3 1.0890 2.1382 3.0220 2.1314 2.1314 2.7771 2.7771 3.0445 3.0445 2.5760 2.5760 2.4982 2.4605 2.4982 2.4605 3.7449 3.2058 3.7449 3.2058
H4 2.1382 1.0890 3.0220 2.7771 2.7771 2.1314 2.1314 2.5760 2.5760 3.0445 3.0445 3.7449 3.2058 3.7449 3.2058 2.4982 2.4605 2.4982 2.4605
C5 1.5317 2.5563 2.1314 2.7771 2.4959 3.0246 3.9215 1.0863 2.8067 3.3391 4.2246 1.0839 1.0814 2.6664 3.4553 4.0346 2.7414 4.7131 4.2761
C6 1.5317 2.5563 2.1314 2.7771 2.4959 3.9215 3.0246 2.8067 1.0863 4.2246 3.3391 2.6664 3.4553 1.0839 1.0814 4.7131 4.2761 4.0346 2.7414
C7 2.5563 1.5317 2.7771 2.1314 3.0246 3.9215 2.4959 3.3391 4.2246 1.0863 2.8067 4.0346 2.7414 4.7131 4.2761 1.0839 1.0814 2.6664 3.4553
C8 2.5563 1.5317 2.7771 2.1314 3.9215 3.0246 2.4959 4.2246 3.3391 2.8067 1.0863 4.7131 4.2761 4.0346 2.7414 2.6664 3.4553 1.0839 1.0814
H9 2.1716 2.7954 3.0445 2.5760 1.0863 2.8067 3.3391 4.2246 2.6834 3.9340 4.7620 1.7507 1.7526 3.0734 3.8276 4.1942 2.9074 4.8962 4.4757
H10 2.1716 2.7954 3.0445 2.5760 2.8067 1.0863 4.2246 3.3391 2.6834 4.7620 3.9340 3.0734 3.8276 1.7507 1.7526 4.8962 4.4757 4.1942 2.9074
H11 2.7954 2.1716 2.5760 3.0445 3.3391 4.2246 1.0863 2.8067 3.9340 4.7620 2.6834 4.1942 2.9074 4.8962 4.4757 1.7507 1.7526 3.0734 3.8276
H12 2.7954 2.1716 2.5760 3.0445 4.2246 3.3391 2.8067 1.0863 4.7620 3.9340 2.6834 4.8962 4.4757 4.1942 2.9074 3.0734 3.8276 1.7507 1.7526
H13 2.1636 3.4943 2.4982 3.7449 1.0839 2.6664 4.0346 4.7131 1.7507 3.0734 4.1942 4.8962 1.7443 2.3779 3.6473 5.0739 3.7632 5.6034 4.9419
H14 2.1868 2.8592 2.4605 3.2058 1.0814 3.4553 2.7414 4.2761 1.7526 3.8276 2.9074 4.4757 1.7443 3.6473 4.3149 3.7632 2.2163 4.9419 4.8508
H15 2.1636 3.4943 2.4982 3.7449 2.6664 1.0839 4.7131 4.0346 3.0734 1.7507 4.8962 4.1942 2.3779 3.6473 1.7443 5.6034 4.9419 5.0739 3.7632
H16 2.1868 2.8592 2.4605 3.2058 3.4553 1.0814 4.2761 2.7414 3.8276 1.7526 4.4757 2.9074 3.6473 4.3149 1.7443 4.9419 4.8508 3.7632 2.2163
H17 3.4943 2.1636 3.7449 2.4982 4.0346 4.7131 1.0839 2.6664 4.1942 4.8962 1.7507 3.0734 5.0739 3.7632 5.6034 4.9419 1.7443 2.3779 3.6473
H18 2.8592 2.1868 3.2058 2.4605 2.7414 4.2761 1.0814 3.4553 2.9074 4.4757 1.7526 3.8276 3.7632 2.2163 4.9419 4.8508 1.7443 3.6473 4.3149
H19 3.4943 2.1636 3.7449 2.4982 4.7131 4.0346 2.6664 1.0839 4.8962 4.1942 3.0734 1.7507 5.6034 4.9419 5.0739 3.7632 2.3779 3.6473 1.7443
H20 2.8592 2.1868 3.2058 2.4605 4.2761 2.7414 3.4553 1.0814 4.4757 2.9074 3.8276 1.7526 4.9419 4.8508 3.7632 2.2163 3.6473 4.3149 1.7443
Maximum atom distance is 5.6034Å between atoms H13 and H19.
picture of Butane, 2,3-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C7 112.434 C1 C2 C8 112.434
C2 C1 C5 112.434 C2 C1 C6 112.434
C5 C1 C6 109.124 C7 C2 C8 109.124
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.344 C1 C5 H9 110.941
C1 C5 H13 110.444 C1 C5 H14 112.477
C1 C6 H10 110.941 C1 C6 H15 110.444
C1 C6 H16 112.477 C2 C1 H3 107.344
C2 C7 H11 110.941 C2 C7 H17 110.444
C2 C7 H18 112.477 C2 C8 H12 110.941
C2 C8 H19 110.444 C2 C8 H20 112.477
H3 C1 C5 107.633 H3 C1 C6 107.633
H4 C2 C7 107.633 H4 C2 C8 107.633
H9 C5 H13 107.547 H9 C5 H14 107.902
H10 C6 H15 107.547 H10 C6 H16 107.902
H11 C7 H17 107.547 H11 C7 H18 107.902
H12 C8 H19 107.547 H12 C8 H20 107.902
H13 C5 H14 107.326 H15 C6 H16 107.326
H17 C7 H18 107.326 H19 C8 H20 107.326

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