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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

B3PW91/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7727 0.0000   0.0000 0.0000 0.7727
C2 0.0000 -0.7727 0.0000   -0.0000 -0.0000 -0.7727
H3 -1.0526 1.0959 0.0000   -0.4272 0.9620 1.0959
H4 1.0526 -1.0959 0.0000   0.4272 -0.9620 -1.0959
C5 0.6677 1.3529 1.2492   1.4127 -0.1033 1.3529
C6 0.6677 1.3529 -1.2492   -0.8707 -1.1172 1.3529
C7 -0.6677 -1.3529 1.2492   0.8707 1.1172 -1.3529
C8 -0.6677 -1.3529 -1.2492   -1.4127 0.1033 -1.3529
H9 1.7015 0.9996 1.3422   1.9172 -1.0103 0.9996
H10 1.7015 0.9996 -1.3422   -0.5361 -2.0998 0.9996
H11 -1.7015 -0.9996 1.3422   0.5361 2.0998 -0.9996
H12 -1.7015 -0.9996 -1.3422   -1.9172 1.0103 -0.9996
H13 0.7002 2.4456 1.2003   1.3812 -0.1528 2.4456
H14 0.1420 1.0879 2.1692   2.0402 0.7506 1.0879
H15 0.7002 2.4456 -1.2003   -0.8128 -1.1271 2.4456
H16 0.1420 1.0879 -2.1692   -1.9249 -1.0102 1.0879
H17 -0.7002 -2.4456 1.2003   0.8128 1.1271 -2.4456
H18 -0.1420 -1.0879 2.1692   1.9249 1.0102 -1.0879
H19 -0.7002 -2.4456 -1.2003   -1.3812 0.1528 -2.4456
H20 -0.1420 -1.0879 -2.1692   -2.0402 -0.7506 -1.0879
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 1.5455 1.1011 2.1448 1.5306 1.5306 2.5543 2.5543 2.1790 2.1790 2.7996 2.7996 2.1748 2.1966 2.1748 2.1966 3.5055 2.8614 3.5055 2.8614
C2 1.5455 2.1448 1.1011 2.5543 2.5543 1.5306 1.5306 2.7996 2.7996 2.1790 2.1790 3.5055 2.8614 3.5055 2.8614 2.1748 2.1966 2.1748 2.1966
H3 1.1011 2.1448 3.0392 2.1415 2.1415 2.7758 2.7758 3.0653 3.0653 2.5717 2.5717 2.5169 2.4765 2.5169 2.4765 3.7560 3.2100 3.7560 3.2100
H4 2.1448 1.1011 3.0392 2.7758 2.7758 2.1415 2.1415 2.5717 2.5717 3.0653 3.0653 3.7560 3.2100 3.7560 3.2100 2.5169 2.4765 2.5169 2.4765
C5 1.5306 2.5543 2.1415 2.7758 2.4983 3.0174 3.9174 1.0964 2.8122 3.3401 4.2264 1.0943 1.0923 2.6823 3.4687 4.0376 2.7312 4.7223 4.2777
C6 1.5306 2.5543 2.1415 2.7758 2.4983 3.9174 3.0174 2.8122 1.0964 4.2264 3.3401 2.6823 3.4687 1.0943 1.0923 4.7223 4.2777 4.0376 2.7312
C7 2.5543 1.5306 2.7758 2.1415 3.0174 3.9174 2.4983 3.3401 4.2264 1.0964 2.8122 4.0376 2.7312 4.7223 4.2777 1.0943 1.0923 2.6823 3.4687
C8 2.5543 1.5306 2.7758 2.1415 3.9174 3.0174 2.4983 4.2264 3.3401 2.8122 1.0964 4.7223 4.2777 4.0376 2.7312 2.6823 3.4687 1.0943 1.0923
H9 2.1790 2.7996 3.0653 2.5717 1.0964 2.8122 3.3401 4.2264 2.6843 3.9468 4.7731 1.7646 1.7674 3.0915 3.8431 4.2022 2.9052 4.9094 4.4817
H10 2.1790 2.7996 3.0653 2.5717 2.8122 1.0964 4.2264 3.3401 2.6843 4.7731 3.9468 3.0915 3.8431 1.7646 1.7674 4.9094 4.4817 4.2022 2.9052
H11 2.7996 2.1790 2.5717 3.0653 3.3401 4.2264 1.0964 2.8122 3.9468 4.7731 2.6843 4.2022 2.9052 4.9094 4.4817 1.7646 1.7674 3.0915 3.8431
H12 2.7996 2.1790 2.5717 3.0653 4.2264 3.3401 2.8122 1.0964 4.7731 3.9468 2.6843 4.9094 4.4817 4.2022 2.9052 3.0915 3.8431 1.7646 1.7674
H13 2.1748 3.5055 2.5169 3.7560 1.0943 2.6823 4.0376 4.7223 1.7646 3.0915 4.2022 4.9094 1.7590 2.4006 3.6754 5.0878 3.7595 5.6257 4.9547
H14 2.1966 2.8614 2.4765 3.2100 1.0923 3.4687 2.7312 4.2777 1.7674 3.8431 2.9052 4.4817 1.7590 3.6754 4.3385 3.7595 2.1942 4.9547 4.8618
H15 2.1748 3.5055 2.5169 3.7560 2.6823 1.0943 4.7223 4.0376 3.0915 1.7646 4.9094 4.2022 2.4006 3.6754 1.7590 5.6257 4.9547 5.0878 3.7595
H16 2.1966 2.8614 2.4765 3.2100 3.4687 1.0923 4.2777 2.7312 3.8431 1.7674 4.4817 2.9052 3.6754 4.3385 1.7590 4.9547 4.8618 3.7595 2.1942
H17 3.5055 2.1748 3.7560 2.5169 4.0376 4.7223 1.0943 2.6823 4.2022 4.9094 1.7646 3.0915 5.0878 3.7595 5.6257 4.9547 1.7590 2.4006 3.6754
H18 2.8614 2.1966 3.2100 2.4765 2.7312 4.2777 1.0923 3.4687 2.9052 4.4817 1.7674 3.8431 3.7595 2.1942 4.9547 4.8618 1.7590 3.6754 4.3385
H19 3.5055 2.1748 3.7560 2.5169 4.7223 4.0376 2.6823 1.0943 4.9094 4.2022 3.0915 1.7646 5.6257 4.9547 5.0878 3.7595 2.4006 3.6754 1.7590
H20 2.8614 2.1966 3.2100 2.4765 4.2777 2.7312 3.4687 1.0923 4.4817 2.9052 3.8431 1.7674 4.9547 4.8618 3.7595 2.1942 3.6754 4.3385 1.7590
Maximum atom distance is 5.6257Å 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 112.274 C1 C2 C8 112.274
C2 C1 C5 112.274 C2 C1 C6 112.274
C5 C1 C6 109.395 C7 C2 C8 109.395
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.069 C1 C5 H9 111.002
C1 C5 H13 110.793 C1 C5 H14 112.676
C1 C6 H10 111.002 C1 C6 H15 110.793
C1 C6 H16 112.676 C2 C1 H3 107.069
C2 C7 H11 111.002 C2 C7 H17 110.793
C2 C7 H18 112.676 C2 C8 H12 111.002
C2 C8 H19 110.793 C2 C8 H20 112.676
H3 C1 C5 107.804 H3 C1 C6 107.804
H4 C2 C7 107.804 H4 C2 C8 107.804
H9 C5 H13 107.309 H9 C5 H14 107.706
H10 C6 H15 107.309 H10 C6 H16 107.706
H11 C7 H17 107.309 H11 C7 H18 107.706
H12 C8 H19 107.309 H12 C8 H20 107.706
H13 C5 H14 107.110 H15 C6 H16 107.110
H17 C7 H18 107.110 H19 C8 H20 107.110

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