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Geometry for C6H12 ((E)-hex-3-ene) 1AG CI

1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3/b6-5+ INChIKey=ZQDPJFUHLCOCRG-AATRIKPKSA-N

LSDA/STO-3G


Point group is Ci
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.6691   -0.4120 0.4297 0.3056
C2 0.0000 0.0000 0.6691   0.4120 -0.4297 -0.3056
C3 1.2504 0.0000 -1.5238   -0.3742 0.7434 1.7869
C4 -1.2504 0.0000 1.5238   0.3742 -0.7434 -1.7869
C5 1.3153 -1.2337 -2.4477   -0.1166 2.2413 2.0509
C6 -1.3153 1.2337 2.4477   0.1166 -2.2413 -2.0509
H7 -0.9573 -0.0158 -1.2133   -1.1686 0.9709 -0.2838
H8 0.9573 0.0158 1.2133   1.1686 -0.9709 0.2838
H9 1.2694 0.9123 -2.1509   -1.3412 0.4645 2.2484
H10 2.1394 0.0268 -0.8704   0.4118 0.1367 2.2687
H11 -1.2694 -0.9123 2.1509   1.3412 -0.4645 -2.2484
H12 -2.1394 -0.0268 0.8704   -0.4118 -0.1367 -2.2687
H13 2.2191 -1.1998 -3.0749   -0.1170 2.4488 3.1318
H14 1.3360 -2.1599 -1.8542   0.8565 2.5446 1.6369
H15 0.4347 -1.2661 -3.1071   -0.8988 2.8543 1.5782
H16 -2.2191 1.1998 3.0749   0.1170 -2.4488 -3.1318
H17 -1.3360 2.1599 1.8542   -0.8565 -2.5446 -1.6369
H18 -0.4347 1.2661 3.1071   0.8988 -2.8543 -1.5782
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3383 1.5146 2.5244 2.5328 3.6009 1.1013 2.1120 2.1539 2.1490 3.2243 2.6359 3.4859 2.8026 2.7813 4.5146 3.5801 4.0065
C2 1.3383 2.5244 1.5146 3.6009 2.5328 2.1120 1.1013 3.2243 2.6359 2.1539 2.1490 4.5146 3.5801 4.0065 3.4859 2.8026 2.7813
C3 1.5146 2.5244 3.9424 1.5427 4.8865 2.2295 2.7528 1.1072 1.1036 4.5481 4.1501 2.1871 2.1867 2.1852 5.8843 4.7714 5.0880
C4 2.5244 1.5146 3.9424 4.8865 1.5427 2.7528 2.2295 4.5481 4.1501 1.1072 1.1036 5.8843 4.7714 5.0880 2.1871 2.1867 2.1852
C5 2.5328 3.6009 1.5427 4.8865 6.0805 2.8586 3.8849 2.1669 2.1808 5.2849 4.9397 1.1006 1.1002 1.1005 6.9937 6.0871 6.3378
C6 3.6009 2.5328 4.8865 1.5427 6.0805 3.8849 2.8586 5.2849 4.9397 2.1669 2.1808 6.9937 6.0871 6.3378 1.1006 1.1002 1.1005
H7 1.1013 2.1120 2.2295 2.7528 2.8586 3.8849 3.0912 2.5882 3.1159 3.4955 2.3957 3.8674 3.2043 2.6622 4.6323 3.7798 4.5367
H8 2.1120 1.1013 2.7528 2.2295 3.8849 2.8586 3.0912 3.4955 2.3957 2.5882 3.1159 4.6323 3.7798 4.5367 3.8674 3.2043 2.6622
H9 2.1539 3.2243 1.1072 4.5481 2.1669 5.2849 2.5882 3.4955 1.7834 5.3179 4.6508 2.4933 3.0872 2.5212 6.2897 4.9381 5.5385
H10 2.1490 2.6359 1.1036 4.1501 2.1808 4.9397 3.1159 2.3957 1.7834 4.6508 4.6196 2.5240 2.5288 3.0951 5.9947 4.9043 4.8972
H11 3.2243 2.1539 4.5481 1.1072 5.2849 2.1669 3.4955 2.5882 5.3179 4.6508 1.7834 6.2897 4.9381 5.5385 2.4933 3.0872 2.5212
H12 2.6359 2.1490 4.1501 1.1036 4.9397 2.1808 2.3957 3.1159 4.6508 4.6196 1.7834 5.9947 4.9043 4.8972 2.5240 2.5288 3.0951
H13 3.4859 4.5146 2.1871 5.8843 1.1006 6.9937 3.8674 4.6323 2.4933 2.5240 6.2897 5.9947 1.7865 1.7859 7.9545 6.9442 7.1651
H14 2.8026 3.5801 2.1867 4.7714 1.1002 6.0871 3.2043 3.7798 3.0872 2.5288 4.9381 4.9043 1.7865 1.7834 6.9442 6.2891 6.2839
H15 2.7813 4.0065 2.1852 5.0880 1.1005 6.3378 2.6622 4.5367 2.5212 3.0951 5.5385 4.8972 1.7859 1.7834 7.1651 6.2839 6.7663
H16 4.5146 3.4859 5.8843 2.1871 6.9937 1.1006 4.6323 3.8674 6.2897 5.9947 2.4933 2.5240 7.9545 6.9442 7.1651 1.7865 1.7859
H17 3.5801 2.8026 4.7714 2.1867 6.0871 1.1002 3.7798 3.2043 4.9381 4.9043 3.0872 2.5288 6.9442 6.2891 6.2839 1.7865 1.7834
H18 4.0065 2.7813 5.0880 2.1852 6.3378 1.1005 4.5367 2.6622 5.5385 4.8972 2.5212 3.0951 7.1651 6.2839 6.7663 1.7859 1.7834
Maximum atom distance is 7.9545Å between atoms H13 and H16.
picture of (E)-hex-3-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 124.353 C1 C3 C5 111.880
C2 C1 C3 124.353 C2 C4 C6 111.880
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 119.611 C1 C3 H9 109.494
C1 C3 H10 109.323 C2 C1 H7 119.611
C2 C4 H11 109.494 C2 C4 H12 109.323
C3 C1 H7 116.029 C3 C5 H13 110.556
C3 C5 H14 110.546 C3 C5 H15 110.409
C4 C2 H8 116.029 C4 C6 H16 110.556
C4 C6 H17 110.546 C4 C6 H18 110.409
C5 C3 H9 108.606 C5 C3 H10 109.886
C6 C4 H11 108.606 C6 C4 H12 109.886
H9 C3 H10 107.550 H11 C4 H12 107.550
H13 C5 H14 108.533 H13 C5 H15 108.455
H14 C5 H15 108.269 H16 C6 H17 108.533
H16 C6 H18 108.455 H17 C6 H18 108.269

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