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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

MP2/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2306 0.7488 0.0000   -0.0941 0.2106 0.7488
C2 0.2306 -0.7488 0.0000   0.0941 -0.2106 -0.7488
H3 -1.3315 0.7469 0.0000   -0.5430 1.2157 0.7469
H4 1.3315 -0.7469 0.0000   0.5430 -1.2157 -0.7469
C5 0.2306 1.5476 1.2252   1.2128 0.2891 1.5476
C6 0.2306 1.5476 -1.2252   -1.0247 -0.7103 1.5476
C7 -0.2306 -1.5476 1.2252   1.0247 0.7103 -1.5476
C8 -0.2306 -1.5476 -1.2252   -1.2128 -0.2891 -1.5476
H9 1.3201 1.6655 1.2108   1.6439 -0.7115 1.6655
H10 1.3201 1.6655 -1.2108   -0.5671 -1.6991 1.6655
H11 -1.3201 -1.6655 1.2108   0.5671 1.6991 -1.6655
H12 -1.3201 -1.6655 -1.2108   -1.6439 0.7115 -1.6655
H13 -0.2072 2.5511 1.2150   1.0249 0.6847 2.5511
H14 -0.0415 1.0960 2.1771   1.9709 0.9258 1.0960
H15 -0.2072 2.5511 -1.2150   -1.1939 -0.3064 2.5511
H16 -0.0415 1.0960 -2.1771   -2.0048 -0.8500 1.0960
H17 0.2072 -2.5511 1.2150   1.1939 0.3064 -2.5511
H18 0.0415 -1.0960 2.1771   2.0048 0.8500 -1.0960
H19 0.2072 -2.5511 -1.2150   -1.0249 -0.6847 -2.5511
H20 0.0415 -1.0960 -2.1771   -1.9709 -0.9258 -1.0960
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 1.5669 1.1009 2.1627 1.5337 1.5337 2.6028 2.6028 2.1705 2.1705 2.9123 2.9123 2.1738 2.2128 2.1738 2.2128 3.5436 2.8666 3.5436 2.8666
C2 1.5669 2.1627 1.1009 2.6028 2.6028 1.5337 1.5337 2.9123 2.9123 2.1705 2.1705 3.5436 2.8666 3.5436 2.8666 2.1738 2.2128 2.1738 2.2128
H3 1.1009 2.1627 3.0533 2.1407 2.1407 2.8245 2.8245 3.0562 3.0562 2.6992 2.6992 2.4486 2.5546 2.4486 2.5546 3.8367 3.1656 3.8367 3.1656
H4 2.1627 1.1009 3.0533 2.8245 2.8245 2.1407 2.1407 2.6992 2.6992 3.0562 3.0562 3.8367 3.1656 3.8367 3.1656 2.4486 2.5546 2.4486 2.5546
C5 1.5337 2.6028 2.1407 2.8245 2.4505 3.1294 3.9746 1.0959 2.6711 3.5678 4.3201 1.0949 1.0882 2.6746 3.4430 4.0988 2.8161 4.7702 4.3128
C6 1.5337 2.6028 2.1407 2.8245 2.4505 3.9746 3.1294 2.6711 1.0959 4.3201 3.5678 2.6746 3.4430 1.0949 1.0882 4.7702 4.3128 4.0988 2.8161
C7 2.6028 1.5337 2.8245 2.1407 3.1294 3.9746 2.4505 3.5678 4.3201 1.0959 2.6711 4.0988 2.8161 4.7702 4.3128 1.0949 1.0882 2.6746 3.4430
C8 2.6028 1.5337 2.8245 2.1407 3.9746 3.1294 2.4505 4.3201 3.5678 2.6711 1.0959 4.7702 4.3128 4.0988 2.8161 2.6746 3.4430 1.0949 1.0882
H9 2.1705 2.9123 3.0562 2.6992 1.0959 2.6711 3.5678 4.3201 2.4216 4.2504 4.8919 1.7654 1.7641 3.0002 3.6954 4.3610 3.1929 4.9903 4.5540
H10 2.1705 2.9123 3.0562 2.6992 2.6711 1.0959 4.3201 3.5678 2.4216 4.8919 4.2504 3.0002 3.6954 1.7654 1.7641 4.9903 4.5540 4.3610 3.1929
H11 2.9123 2.1705 2.6992 3.0562 3.5678 4.3201 1.0959 2.6711 4.2504 4.8919 2.4216 4.3610 3.1929 4.9903 4.5540 1.7654 1.7641 3.0002 3.6954
H12 2.9123 2.1705 2.6992 3.0562 4.3201 3.5678 2.6711 1.0959 4.8919 4.2504 2.4216 4.9903 4.5540 4.3610 3.1929 3.0002 3.6954 1.7654 1.7641
H13 2.1738 3.5436 2.4486 3.8367 1.0949 2.6746 4.0988 4.7702 1.7654 3.0002 4.3610 4.9903 1.7523 2.4300 3.6948 5.1190 3.7801 5.6665 4.9870
H14 2.2128 2.8666 2.5546 3.1656 1.0882 3.4430 2.8161 4.3128 1.7641 3.6954 3.1929 4.5540 1.7523 3.6948 4.3543 3.7801 2.1936 4.9870 4.8756
H15 2.1738 3.5436 2.4486 3.8367 2.6746 1.0949 4.7702 4.0988 3.0002 1.7654 4.9903 4.3610 2.4300 3.6948 1.7523 5.6665 4.9870 5.1190 3.7801
H16 2.2128 2.8666 2.5546 3.1656 3.4430 1.0882 4.3128 2.8161 3.6954 1.7641 4.5540 3.1929 3.6948 4.3543 1.7523 4.9870 4.8756 3.7801 2.1936
H17 3.5436 2.1738 3.8367 2.4486 4.0988 4.7702 1.0949 2.6746 4.3610 4.9903 1.7654 3.0002 5.1190 3.7801 5.6665 4.9870 1.7523 2.4300 3.6948
H18 2.8666 2.2128 3.1656 2.5546 2.8161 4.3128 1.0882 3.4430 3.1929 4.5540 1.7641 3.6954 3.7801 2.1936 4.9870 4.8756 1.7523 3.6948 4.3543
H19 3.5436 2.1738 3.8367 2.4486 4.7702 4.0988 2.6746 1.0949 4.9903 4.3610 3.0002 1.7654 5.6665 4.9870 5.1190 3.7801 2.4300 3.6948 1.7523
H20 2.8666 2.2128 3.1656 2.5546 4.3128 2.8161 3.4430 1.0882 4.5540 3.1929 3.6954 1.7641 4.9870 4.8756 3.7801 2.1936 3.6948 4.3543 1.7523
Maximum atom distance is 5.6665Å 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 114.157 C1 C2 C8 114.157
C2 C1 C5 114.157 C2 C1 C6 114.157
C5 C1 C6 106.050 C7 C2 C8 106.050
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.022 C1 C5 H9 110.152
C1 C5 H13 110.466 C1 C5 H14 114.047
C1 C6 H10 110.152 C1 C6 H15 110.466
C1 C6 H16 114.047 C2 C1 H3 107.022
C2 C7 H11 110.152 C2 C7 H17 110.466
C2 C7 H18 114.047 C2 C8 H12 110.152
C2 C8 H19 110.466 C2 C8 H20 114.047
H3 C1 C5 107.557 H3 C1 C6 107.557
H4 C2 C7 107.557 H4 C2 C8 107.557
H9 C5 H13 107.382 H9 C5 H14 107.748
H10 C6 H15 107.382 H10 C6 H16 107.748
H11 C7 H17 107.382 H11 C7 H18 107.748
H12 C8 H19 107.382 H12 C8 H20 107.748
H13 C5 H14 106.770 H15 C6 H16 106.770
H17 C7 H18 106.770 H19 C8 H20 106.770

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