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Geometry for C6H12 ((Z)-hex-3-ene) 1A C2

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

PBEPBEultrafine/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0055 0.6753 0.8476   0.7956 -0.2924 0.6753
C2 -0.0055 -0.6753 0.8476   0.7993 -0.2821 -0.6753
C3 -0.0055 1.6033 -0.3378   -0.3160 0.1197 1.6033
C4 0.0055 -1.6033 -0.3378   -0.3197 0.1093 -1.6033
C5 -1.2468 2.5113 -0.3660   0.0782 1.2971 2.5113
C6 1.2468 -2.5113 -0.3660   -0.7669 -1.0490 -2.5113
H7 0.0010 1.1808 1.8311   1.7224 -0.6215 1.1808
H8 -0.0010 -1.1808 1.8311   1.7231 -0.6196 -1.1808
H9 0.0643 1.0332 -1.2871   -1.2328 0.3757 1.0332
H10 -0.0643 -1.0332 -1.2871   -1.1891 0.4968 -1.0332
H11 0.9037 2.2461 -0.2971   -0.5858 -0.7495 2.2461
H12 -0.9037 -2.2461 -0.2971   0.0267 0.9509 -2.2461
H13 -1.2074 3.2227 -1.2159   -0.7347 1.5481 3.2227
H14 -2.1766 1.9137 -0.4604   0.3045 2.2038 1.9137
H15 -1.3298 3.1073 0.5670   0.9842 1.0590 3.1073
H16 1.2074 -3.2227 -1.2159   -1.5532 -0.7239 -3.2227
H17 2.1766 -1.9137 -0.4604   -1.1708 -1.8917 -1.9137
H18 1.3298 -3.1073 0.5670   0.0828 -1.4433 -3.1073
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3506 1.5055 2.5685 2.5322 3.6288 1.1058 2.1006 2.1653 2.7351 2.1412 3.2667 3.4955 2.8294 2.7887 4.5714 3.6232 4.0176
C2 1.3506 2.5685 1.5055 3.6288 2.5322 2.1006 1.1058 2.7351 2.1653 3.2667 2.1412 4.5714 3.6232 4.0176 3.4955 2.8294 2.7887
C3 1.5055 2.5685 3.2067 1.5382 4.3010 2.2097 3.5293 1.1095 2.8028 1.1142 3.9530 2.1996 2.1966 2.1988 5.0530 4.1407 4.9792
C4 2.5685 1.5055 3.2067 4.3010 1.5382 3.5293 2.2097 2.8028 1.1095 3.9530 1.1142 5.0530 4.1407 4.9792 2.1996 2.1966 2.1988
C5 2.5322 3.6288 1.5382 4.3010 5.6075 2.8556 4.4734 2.1800 3.8484 2.1679 4.7703 1.1091 1.1093 1.1103 6.2948 5.5954 6.2513
C6 3.6288 2.5322 4.3010 1.5382 5.6075 4.4734 2.8556 3.8484 2.1800 4.7703 2.1679 6.2948 5.5954 6.2513 1.1091 1.1093 1.1103
H7 1.1058 2.1006 2.2097 3.5293 2.8556 4.4734 2.3617 3.1224 3.8249 2.5454 4.1342 3.8619 3.2450 2.6609 5.4892 4.4227 4.6639
H8 2.1006 1.1058 3.5293 2.2097 4.4734 2.8556 2.3617 3.8249 3.1224 4.1342 2.5454 5.4892 4.4227 4.6639 3.8619 3.2450 2.6609
H9 2.1653 2.7351 1.1095 2.8028 2.1800 3.8484 3.1224 3.8249 2.0703 1.7765 3.5596 2.5331 2.5457 3.1119 4.4073 3.7187 4.7099
H10 2.7351 2.1653 2.8028 1.1095 3.8484 2.1800 3.8249 3.1224 2.0703 3.5596 1.7765 4.4073 3.7187 4.7099 2.5331 2.5457 3.1119
H11 2.1412 3.2667 1.1142 3.9530 2.1679 4.7703 2.5454 4.1342 1.7765 3.5596 4.8422 2.5010 3.1024 2.5450 5.5538 4.3533 5.4394
H12 3.2667 2.1412 3.9530 1.1142 4.7703 2.1679 4.1342 2.5454 3.5596 1.7765 4.8422 5.5538 4.3533 5.4394 2.5010 3.1024 2.5450
H13 3.4955 4.5714 2.1996 5.0530 1.1091 6.2948 3.8619 5.4892 2.5331 4.4073 2.5010 5.5538 1.7954 1.7909 6.8830 6.1972 7.0489
H14 2.8294 3.6232 2.1966 4.1407 1.1093 5.5954 3.2450 4.4227 2.5457 3.7187 3.1024 4.3533 1.7954 1.7881 6.1972 5.7964 6.2098
H15 2.7887 4.0176 2.1988 4.9792 1.1103 6.2513 2.6609 4.6639 3.1119 4.7099 2.5450 5.4394 1.7909 1.7881 7.0489 6.2098 6.7599
H16 4.5714 3.4955 5.0530 2.1996 6.2948 1.1091 5.4892 3.8619 4.4073 2.5331 5.5538 2.5010 6.8830 6.1972 7.0489 1.7954 1.7909
H17 3.6232 2.8294 4.1407 2.1966 5.5954 1.1093 4.4227 3.2450 3.7187 2.5457 4.3533 3.1024 6.1972 5.7964 6.2098 1.7954 1.7881
H18 4.0176 2.7887 4.9792 2.1988 6.2513 1.1103 4.6639 2.6609 4.7099 3.1119 5.4394 2.5450 7.0489 6.2098 6.7599 1.7909 1.7881
Maximum atom distance is 7.0489Å between atoms H13 and H18.
picture of (Z)-hex-3-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 128.049 C1 C3 C5 112.591
C2 C1 C3 128.049 C2 C4 C6 112.591
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.201 C1 C3 H9 110.883
C1 C3 H11 108.716 C2 C1 H7 117.201
C2 C4 H10 110.883 C2 C4 H12 108.716
C3 C1 H7 114.738 C3 C5 H13 111.349
C3 C5 H14 111.098 C3 C5 H15 111.214
C4 C2 H8 114.738 C4 C6 H16 111.349
C4 C6 H17 111.098 C4 C6 H18 111.214
C5 C3 H9 109.781 C5 C3 H11 108.580
C6 C4 H10 109.781 C6 C4 H12 108.580
H9 C3 H11 106.044 H10 C4 H12 106.044
H13 C5 H14 108.069 H13 C5 H15 107.595
H14 C5 H15 107.336 H16 C6 H17 108.069
H16 C6 H18 107.595 H17 C6 H18 107.336

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