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Geometry for C6H12 (2,3-dimethylbut-1-ene) 1A' C2

1910171554
InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3 INChIKey=OWWIWYDDISJUMY-UHFFFAOYSA-N

HSEh1PBE/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9481 -1.8334 0.0000   -1.8851 -0.8405 0.0000
C2 -0.0662 -0.8315 0.0000   -0.8339 -0.0180 0.0000
C3 -0.5339 0.6371 0.0000   0.6051 -0.5699 0.0000
C4 1.4376 -1.0973 0.0000   -1.0123 1.4987 0.0000
C5 -0.0662 1.3891 1.2755   1.3829 -0.1464 1.2755
C6 -0.0662 1.3891 -1.2755   1.3829 -0.1464 -1.2755
H7 -0.6322 -2.8800 0.0000   -2.9118 -0.4647 0.0000
H8 -2.0261 -1.6518 0.0000   -1.7662 -1.9272 0.0000
H9 -1.6369 0.6263 0.0000   0.5306 -1.6703 0.0000
H10 1.6373 -2.1757 0.0000   -2.0774 1.7603 0.0000
H11 1.9157 -0.6564 -0.8868   -0.5446 1.9504 -0.8868
H12 1.9157 -0.6564 0.8868   -0.5446 1.9504 0.8868
H13 -0.4874 2.4029 1.2896   2.3707 -0.6255 1.2896
H14 -0.3977 0.8625 2.1799   0.8380 -0.4469 2.1799
H15 1.0275 1.4723 1.3022   1.5293 0.9406 1.3022
H16 -0.4874 2.4029 -1.2896   2.3707 -0.6255 -1.2896
H17 -0.3977 0.8625 -2.1799   0.8380 -0.4469 -2.1799
H18 1.0275 1.4723 -1.3022   1.5293 0.9406 -1.3022
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3347 2.5049 2.4967 3.5761 3.5761 1.0933 1.0932 2.5543 2.6079 3.2207 3.2207 4.4521 3.5103 4.0653 4.4521 3.5103 4.0653
C2 1.3347 1.5412 1.5272 2.5608 2.5608 2.1253 2.1247 2.1429 2.1699 2.1783 2.1783 3.5074 2.7805 2.8635 3.5074 2.7805 2.8635
C3 2.5049 1.5412 2.6259 1.5528 1.5528 3.5185 2.7323 1.1030 3.5533 2.9086 2.9086 2.1871 2.1958 2.1981 2.1871 2.1958 2.1981
C4 2.4967 1.5272 2.6259 3.1734 3.1734 2.7318 3.5079 3.5247 1.0967 1.0997 1.0997 4.1976 3.4585 2.9098 4.1976 3.4585 2.9098
C5 3.5761 2.5608 1.5528 3.1734 2.5510 4.4914 3.8360 2.1623 4.1516 3.5759 2.8745 1.0979 1.0978 1.0972 2.7902 3.5110 2.8014
C6 3.5761 2.5608 1.5528 3.1734 2.5510 4.4914 3.8360 2.1623 4.1516 2.8745 3.5759 2.7902 3.5110 2.8014 1.0979 1.0978 1.0972
H7 1.0933 2.1253 3.5185 2.7318 4.4914 4.4914 1.8578 3.6474 2.3763 3.4961 3.4961 5.4400 4.3374 4.8367 5.4400 4.3374 4.8367
H8 1.0932 2.1247 2.7323 3.5079 3.8360 3.8360 1.8578 2.3111 3.7006 4.1611 4.1611 4.5245 3.7048 4.5585 4.5245 3.7048 4.5585
H9 2.5543 2.1429 1.1030 3.5247 2.1623 2.1623 3.6474 2.3111 4.3094 3.8797 3.8797 2.4780 2.5186 3.0839 2.4780 2.5186 3.0839
H10 2.6079 2.1699 3.5533 1.0967 4.1516 4.1516 2.3763 3.7006 4.3094 1.7810 1.7810 5.2097 4.2572 3.9212 5.2097 4.2572 3.9212
H11 3.2207 2.1783 2.9086 1.0997 3.5759 2.8745 3.4961 4.1611 3.8797 1.7810 1.7736 4.4577 4.1308 3.1800 3.9111 3.0547 2.3437
H12 3.2207 2.1783 2.9086 1.0997 2.8745 3.5759 3.4961 4.1611 3.8797 1.7810 1.7736 3.9111 3.0547 2.3437 4.4577 4.1308 3.1800
H13 4.4521 3.5074 2.1871 4.1976 1.0979 2.7902 5.4400 4.5245 2.4780 5.2097 4.4577 3.9111 1.7814 1.7779 2.5792 3.7972 3.1430
H14 3.5103 2.7805 2.1958 3.4585 1.0978 3.5110 4.3374 3.7048 2.5186 4.2572 4.1308 3.0547 1.7814 1.7814 3.7972 4.3598 3.8116
H15 4.0653 2.8635 2.1981 2.9098 1.0972 2.8014 4.8367 4.5585 3.0839 3.9212 3.1800 2.3437 1.7779 1.7814 3.1430 3.8116 2.6045
H16 4.4521 3.5074 2.1871 4.1976 2.7902 1.0979 5.4400 4.5245 2.4780 5.2097 3.9111 4.4577 2.5792 3.7972 3.1430 1.7814 1.7779
H17 3.5103 2.7805 2.1958 3.4585 3.5110 1.0978 4.3374 3.7048 2.5186 4.2572 3.0547 4.1308 3.7972 4.3598 3.8116 1.7814 1.7814
H18 4.0653 2.8635 2.1981 2.9098 2.8014 1.0972 4.8367 4.5585 3.0839 3.9212 2.3437 3.1800 3.1430 3.8116 2.6045 1.7779 1.7814
Maximum atom distance is 5.4400Å between atoms H7 and H13.
picture of 2,3-dimethylbut-1-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.978 C1 C2 C4 121.332
C2 C3 C5 111.718 C2 C3 C6 111.718
C3 C2 C4 117.690 C5 C3 C6 110.454
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.853 C2 C1 H8 121.795
C2 C3 H9 107.109 C2 C4 H10 110.510
C2 C4 H11 110.996 C2 C4 H12 110.996
C3 C5 H13 110.010 C3 C5 H14 110.699
C3 C5 H15 110.919 C3 C6 H16 110.010
C3 C6 H17 110.699 C3 C6 H18 110.919
C5 C3 H9 107.814 C6 C3 H9 107.814
H7 C1 H8 116.352 H10 C4 H11 108.366
H10 C4 H12 108.366 H11 C4 H12 107.494
H13 C5 H14 108.452 H13 C5 H15 108.181
H14 C5 H15 108.501 H16 C6 H17 108.452
H16 C6 H18 108.181 H17 C6 H18 108.501

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