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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

MP2=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.7436 -1.0584 0.0000   -0.1164 -2.0363 0.0000
C2 -0.4727 -0.6565 0.0000   -0.3579 -0.7255 0.0000
C3 -0.1257 0.8036 0.0000   0.7686 0.2661 0.0000
C4 0.6511 -1.6429 0.0000   -1.7564 -0.1960 0.0000
C5 0.6511 1.1947 1.2500   0.7495 1.1356 1.2500
C6 0.6511 1.1947 -1.2500   0.7495 1.1356 -1.2500
H7 -2.0005 -2.1048 0.0000   -0.9200 -2.7543 0.0000
H8 -2.5526 -0.3461 0.0000   0.8922 -2.4166 0.0000
H9 -1.0653 1.3534 0.0000   1.6950 -0.3057 0.0000
H10 0.2702 -2.6585 0.0000   -2.4744 -1.0089 0.0000
H11 1.2850 -1.5196 -0.8744   -1.9449 0.4217 -0.8744
H12 1.2850 -1.5196 0.8744   -1.9449 0.4217 0.8744
H13 0.8131 2.2688 1.2748   1.6220 1.7826 1.2748
H14 0.1157 0.9075 2.1500   0.7470 0.5280 2.1500
H15 1.6263 0.7157 1.2659   -0.1312 1.7720 1.2659
H16 0.8131 2.2688 -1.2748   1.6220 1.7826 -1.2748
H17 0.1157 0.9075 -2.1500   0.7470 0.5280 -2.1500
H18 1.6263 0.7157 -1.2659   -0.1312 1.7720 -1.2659
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3329 2.4667 2.4650 3.5176 3.5176 1.0775 1.0779 2.5053 2.5721 3.1858 3.1858 4.3853 3.4560 4.0132 4.3853 3.4560 4.0132
C2 1.3329 1.5008 1.4953 2.5005 2.5005 2.1052 2.1030 2.0954 2.1354 2.1445 2.1445 3.4403 2.7230 2.8091 3.4403 2.7230 2.8091
C3 2.4667 1.5008 2.5669 1.5228 1.5228 3.4604 2.6855 1.0886 3.4847 2.8552 2.8552 2.1571 2.1660 2.1633 2.1571 2.1660 2.1633
C4 2.4650 1.4953 2.5669 3.1008 3.1008 2.6915 3.4563 3.4531 1.0847 1.0870 1.0870 4.1174 3.3784 2.8490 4.1174 3.3784 2.8490
C5 3.5176 2.5005 1.5228 3.1008 2.5001 4.4137 3.7684 2.1293 4.0688 3.5046 2.8125 1.0865 1.0859 1.0866 2.7485 3.4539 2.7405
C6 3.5176 2.5005 1.5228 3.1008 2.5001 4.4137 3.7684 2.1293 4.0688 2.8125 3.5046 2.7485 3.4539 2.7405 1.0865 1.0859 1.0866
H7 1.0775 2.1052 3.4604 2.6915 4.4137 4.4137 1.8434 3.5824 2.3372 3.4499 3.4499 5.3544 4.2632 4.7657 5.3544 4.2632 4.7657
H8 1.0779 2.1030 2.6855 3.4563 3.7684 3.7684 1.8434 2.2584 3.6490 4.1072 4.1072 4.4486 3.6489 4.4937 4.4486 3.6489 4.4937
H9 2.5053 2.0954 1.0886 3.4531 2.1293 2.1293 3.5824 2.2584 4.2283 3.8134 3.8134 2.4477 2.4933 3.0421 2.4477 2.4933 3.0421
H10 2.5721 2.1354 3.4847 1.0847 4.0688 4.0688 2.3372 3.6490 4.2283 1.7583 1.7583 5.1184 4.1668 3.8506 5.1184 4.1668 3.8506
H11 3.1858 2.1445 2.8552 1.0870 3.5046 2.8125 3.4499 4.1072 3.8134 1.7583 1.7488 4.3810 4.0503 3.1135 3.8386 2.9807 2.2948
H12 3.1858 2.1445 2.8552 1.0870 2.8125 3.5046 3.4499 4.1072 3.8134 1.7583 1.7488 3.8386 2.9807 2.2948 4.3810 4.0503 3.1135
H13 4.3853 3.4403 2.1571 4.1174 1.0865 2.7485 5.3544 4.4486 2.4477 5.1184 4.3810 3.8386 1.7622 1.7532 2.5496 3.7508 3.0868
H14 3.4560 2.7230 2.1660 3.3784 1.0859 3.4539 4.2632 3.6489 2.4933 4.1668 4.0503 2.9807 1.7622 1.7608 3.7508 4.3000 3.7399
H15 4.0132 2.8091 2.1633 2.8490 1.0866 2.7405 4.7657 4.4937 3.0421 3.8506 3.1135 2.2948 1.7532 1.7608 3.0868 3.7399 2.5317
H16 4.3853 3.4403 2.1571 4.1174 2.7485 1.0865 5.3544 4.4486 2.4477 5.1184 3.8386 4.3810 2.5496 3.7508 3.0868 1.7622 1.7532
H17 3.4560 2.7230 2.1660 3.3784 3.4539 1.0859 4.2632 3.6489 2.4933 4.1668 2.9807 4.0503 3.7508 4.3000 3.7399 1.7622 1.7608
H18 4.0132 2.8091 2.1633 2.8490 2.7405 1.0866 4.7657 4.4937 3.0421 3.8506 2.2948 3.1135 3.0868 3.7399 2.5317 1.7532 1.7608
Maximum atom distance is 5.3544Å 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 120.915 C1 C2 C4 121.176
C2 C3 C5 111.579 C2 C3 C6 111.579
C3 C2 C4 117.909 C5 C3 C6 110.344
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.341 C2 C1 H8 121.093
C2 C3 H9 106.962 C2 C4 H10 110.716
C2 C4 H11 111.308 C2 C4 H12 111.308
C3 C5 H13 110.402 C3 C5 H14 111.156
C3 C5 H15 110.890 C3 C6 H16 110.402
C3 C6 H17 111.156 C3 C6 H18 110.890
C5 C3 H9 108.097 C6 C3 H9 108.097
H7 C1 H8 117.566 H10 C4 H11 108.122
H10 C4 H12 108.122 H11 C4 H12 107.107
H13 C5 H14 108.428 H13 C5 H15 107.559
H14 C5 H15 108.287 H16 C6 H17 108.428
H16 C6 H18 107.559 H17 C6 H18 108.287

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