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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

PBEPBE/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.9078 -1.0739 0.0000   -2.1892 -0.0152 0.0000
C2 1.1731 0.2719 0.0000   -0.8832 -0.8186 0.0000
C3 -0.3776 0.2193 0.0000   0.4367 -0.0029 0.0000
C4 -0.8997 1.6694 0.0000   1.6099 -1.0023 0.0000
C5 -0.8997 -0.4997 1.2592   0.5328 0.8805 1.2592
C6 -0.8997 -0.4997 -1.2592   0.5328 0.8805 -1.2592
H7 -2.0028 1.6955 0.0000   2.5803 -0.4772 0.0000
H8 2.9988 -0.9178 0.0000   -3.0587 -0.6924 0.0000
H9 -0.5237 -0.0170 2.1777   0.4462 0.2748 2.1777
H10 -0.5237 -0.0170 -2.1777   0.4462 0.2748 -2.1777
H11 -0.5943 -1.5586 1.2845   -0.2581 1.6479 1.2845
H12 -0.5943 -1.5586 -1.2845   -0.2581 1.6479 -1.2845
H13 -2.0021 -0.4741 1.2950   1.5025 1.4057 1.2950
H14 -2.0021 -0.4741 -1.2950   1.5025 1.4057 -1.2950
H15 1.6649 -1.6774 0.8898   -2.2780 0.6293 0.8898
H16 1.6649 -1.6774 -0.8898   -2.2780 0.6293 -0.8898
H17 1.4949 0.8569 0.8825   -0.8721 -1.4861 0.8825
H18 1.4949 0.8569 -0.8825   -0.8721 -1.4861 -0.8825
H19 -0.5502 2.2189 0.8910   1.5794 -1.6528 0.8910
H20 -0.5502 2.2189 -0.8910   1.5794 -1.6528 -0.8910
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 1.5333 2.6259 3.9252 3.1300 3.1300 4.7918 1.1021 3.4310 3.4310 2.8539 2.8539 4.1622 4.1622 1.1023 1.1023 2.1627 2.1627 4.2045 4.2045
C2 1.5333 1.5516 2.4999 2.5451 2.5451 3.4803 2.1791 2.7759 2.7759 2.8503 2.8503 3.5094 3.5094 2.1985 2.1985 1.1066 1.1066 2.7485 2.7485
C3 2.6259 1.5516 1.5412 1.5411 1.5411 2.1955 3.5627 2.1954 2.1954 2.2040 2.2040 2.1902 2.1902 2.9259 2.9259 2.1660 2.1660 2.1959 2.1959
C4 3.9252 2.4999 1.5412 2.5081 2.5081 1.1034 4.6788 2.7799 2.7799 3.4875 3.4875 2.7362 2.7362 4.3093 4.3093 2.6783 2.6783 1.1036 1.1036
C5 3.1300 2.5451 1.5411 2.5081 2.5184 2.7606 4.1180 1.1037 3.4910 1.1023 2.7721 1.1033 2.7821 2.8461 3.5471 2.7779 3.4873 2.7656 3.4837
C6 3.1300 2.5451 1.5411 2.5081 2.5184 2.7606 4.1180 3.4910 1.1037 2.7721 1.1023 2.7821 1.1033 3.5471 2.8461 3.4873 2.7779 3.4837 2.7656
H7 4.7918 3.4803 2.1955 1.1034 2.7606 2.7606 5.6431 3.1405 3.1405 3.7713 3.7713 2.5266 2.5266 5.0616 5.0616 3.7035 3.7035 1.7826 1.7826
H8 1.1021 2.1791 3.5627 4.6788 4.1180 4.1180 5.6431 4.2382 4.2382 3.8691 3.8691 5.1849 5.1849 1.7743 1.7743 2.4879 2.4879 4.8195 4.8195
H9 3.4310 2.7759 2.1954 2.7799 1.1037 3.4910 3.1405 4.2382 4.3555 1.7831 3.7906 1.7815 3.8019 3.0341 4.1179 2.5527 3.7688 2.5798 3.7970
H10 3.4310 2.7759 2.1954 2.7799 3.4910 1.1037 3.1405 4.2382 4.3555 3.7906 1.7831 3.8019 1.7815 4.1179 3.0341 3.7688 2.5527 3.7970 2.5798
H11 2.8539 2.8503 2.2040 3.4875 1.1023 2.7721 3.7713 3.8691 1.7831 3.7906 2.5689 1.7772 3.1324 2.2964 3.1377 3.2188 3.8594 3.7981 4.3593
H12 2.8539 2.8503 2.2040 3.4875 2.7721 1.1023 3.7713 3.8691 3.7906 1.7831 2.5689 3.1324 1.7772 3.1377 2.2964 3.8594 3.2188 4.3593 3.7981
H13 4.1622 3.5094 2.1902 2.7362 1.1033 2.7821 2.5266 5.1849 1.7815 3.8019 1.7772 3.1324 2.5900 3.8806 4.4349 3.7645 4.3293 3.0860 3.7601
H14 4.1622 3.5094 2.1902 2.7362 2.7821 1.1033 2.5266 5.1849 3.8019 1.7815 3.1324 1.7772 2.5900 4.4349 3.8806 4.3293 3.7645 3.7601 3.0860
H15 1.1023 2.1985 2.9259 4.3093 2.8461 3.5471 5.0616 1.7743 3.0341 4.1179 2.2964 3.1377 3.8806 4.4349 1.7796 2.5400 3.0972 4.4819 4.8227
H16 1.1023 2.1985 2.9259 4.3093 3.5471 2.8461 5.0616 1.7743 4.1179 3.0341 3.1377 2.2964 4.4349 3.8806 1.7796 3.0972 2.5400 4.8227 4.4819
H17 2.1627 1.1066 2.1660 2.6783 2.7779 3.4873 3.7035 2.4879 2.5527 3.7688 3.2188 3.8594 3.7645 4.3293 2.5400 3.0972 1.7650 2.4572 3.0303
H18 2.1627 1.1066 2.1660 2.6783 3.4873 2.7779 3.7035 2.4879 3.7688 2.5527 3.8594 3.2188 4.3293 3.7645 3.0972 2.5400 1.7650 3.0303 2.4572
H19 4.2045 2.7485 2.1959 1.1036 2.7656 3.4837 1.7826 4.8195 2.5798 3.7970 3.7981 4.3593 3.0860 3.7601 4.4819 4.8227 2.4572 3.0303 1.7820
H20 4.2045 2.7485 2.1959 1.1036 3.4837 2.7656 1.7826 4.8195 3.7970 2.5798 4.3593 3.7981 3.7601 3.0860 4.8227 4.4819 3.0303 2.4572 1.7820
Maximum atom distance is 5.6431Å 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 116.686 C2 C3 C4 107.858
C2 C3 C5 110.757 C2 C3 C6 110.757
C4 C3 C5 108.916 C4 C3 C6 108.916
C5 C3 C6 109.583
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H17 108.943 C1 C2 H18 108.943
C2 C1 H8 110.488 C2 C1 H15 112.025
C2 C1 H16 112.025 C3 C2 H17 107.974
C3 C2 H18 107.974 C3 C4 H7 111.157
C3 C4 H19 111.173 C3 C4 H20 111.173
C3 C5 H9 111.136 C3 C5 H11 111.900
C3 C5 H13 110.742 C3 C6 H10 111.136
C3 C6 H12 111.900 C3 C6 H14 110.742
H7 C4 H19 107.747 H7 C4 H20 107.747
H8 C1 H15 107.198 H8 C1 H16 107.198
H9 C5 H11 107.859 H9 C5 H13 107.652
H10 C6 H12 107.859 H10 C6 H14 107.652
H11 C5 H13 107.361 H12 C6 H14 107.361
H15 C1 H16 107.654 H17 C2 H18 105.783
H19 C4 H20 107.674

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