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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

PBEPBEultrafine/6-31G*


Point group is Ci
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.6725   -0.4133 0.4320 0.3080
C2 0.0000 0.0000 0.6725   0.4133 -0.4320 -0.3080
C3 1.2251 0.0000 -1.5475   -0.3912 0.7693 1.7750
C4 -1.2251 0.0000 1.5475   0.3912 -0.7693 -1.7750
C5 1.3086 -1.2398 -2.4572   -0.1148 2.2609 2.0401
C6 -1.3086 1.2398 2.4572   0.1148 -2.2609 -2.0401
H7 -0.9672 -0.0196 -1.1999   -1.1667 0.9628 -0.2958
H8 0.9672 0.0196 1.1999   1.1667 -0.9628 0.2958
H9 1.2230 0.9071 -2.1856   -1.3676 0.5046 2.2294
H10 2.1314 0.0649 -0.9171   0.3686 0.1499 2.2869
H11 -1.2230 -0.9071 2.1856   1.3676 -0.5046 -2.2294
H12 -2.1314 -0.0649 0.9171   -0.3686 -0.1499 -2.2869
H13 2.1965 -1.1963 -3.1114   -0.1390 2.4860 3.1204
H14 1.3673 -2.1643 -1.8579   0.8749 2.5532 1.6496
H15 0.4175 -1.3188 -3.1050   -0.8692 2.8993 1.5470
H16 -2.1965 1.1963 3.1114   0.1390 -2.4860 -3.1204
H17 -1.3673 2.1643 1.8579   -0.8749 -2.5532 -1.6496
H18 -0.4175 1.3188 3.1050   0.8692 -2.8993 -1.5470
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3450 1.5055 2.5356 2.5366 3.6117 1.1018 2.1076 2.1466 2.1464 3.2384 2.6597 3.4934 2.8211 2.7983 4.5358 3.5995 4.0228
C2 1.3450 2.5356 1.5055 3.6117 2.5366 2.1076 1.1018 3.2384 2.6597 2.1466 2.1464 4.5358 3.5995 4.0228 3.4934 2.8211 2.7983
C3 1.5055 2.5356 3.9475 1.5400 4.8984 2.2198 2.7596 1.1090 1.1059 4.5554 4.1647 2.1956 2.1911 2.1948 5.9028 4.7960 5.1072
C4 2.5356 1.5055 3.9475 4.8984 1.5400 2.7596 2.2198 4.5554 4.1647 1.1090 1.1059 5.9028 4.7960 5.1072 2.1956 2.1911 2.1948
C5 2.5366 3.6117 1.5400 4.8984 6.0949 2.8720 3.8829 2.1656 2.1797 5.2985 4.9598 1.1038 1.1033 1.1045 7.0163 6.1129 6.3611
C6 3.6117 2.5366 4.8984 1.5400 6.0949 3.8829 2.8720 5.2985 4.9598 2.1656 2.1797 7.0163 6.1129 6.3611 1.1038 1.1033 1.1045
H7 1.1018 2.1076 2.2198 2.7596 2.8720 3.8829 3.0827 2.5743 3.1126 3.5092 2.4164 3.8791 3.2377 2.6897 4.6451 3.7788 4.5416
H8 2.1076 1.1018 2.7596 2.2198 3.8829 2.8720 3.0827 3.5092 2.4164 2.5743 3.1126 4.6451 3.7788 4.5416 3.8791 3.2377 2.6897
H9 2.1466 3.2384 1.1090 4.5554 2.1656 5.2985 2.5743 3.5092 1.7730 5.3273 4.6715 2.4958 3.0921 2.5394 6.3114 4.9638 5.5544
H10 2.1464 2.6597 1.1059 4.1647 2.1797 4.9598 3.1126 2.4164 1.7730 4.6715 4.6425 2.5318 2.5374 3.1047 6.0199 4.9344 4.9240
H11 3.2384 2.1466 4.5554 1.1090 5.2985 2.1656 3.5092 2.5743 5.3273 4.6715 1.7730 6.3114 4.9638 5.5544 2.4958 3.0921 2.5394
H12 2.6597 2.1464 4.1647 1.1059 4.9598 2.1797 2.4164 3.1126 4.6715 4.6425 1.7730 6.0199 4.9344 4.9240 2.5318 2.5374 3.1047
H13 3.4934 4.5358 2.1956 5.9028 1.1038 7.0163 3.8791 4.6451 2.4958 2.5318 6.3114 6.0199 1.7877 1.7832 7.9841 6.9776 7.1974
H14 2.8211 3.5995 2.1911 4.7960 1.1033 6.1129 3.2377 3.7788 3.0921 2.5374 4.9638 4.9344 1.7877 1.7811 6.9776 6.3262 6.3204
H15 2.7983 4.0228 2.1948 5.1072 1.1045 6.3611 2.6897 4.5416 2.5394 3.1047 5.5544 4.9240 1.7832 1.7811 7.1974 6.3204 6.7984
H16 4.5358 3.4934 5.9028 2.1956 7.0163 1.1038 4.6451 3.8791 6.3114 6.0199 2.4958 2.5318 7.9841 6.9776 7.1974 1.7877 1.7832
H17 3.5995 2.8211 4.7960 2.1911 6.1129 1.1033 3.7788 3.2377 4.9638 4.9344 3.0921 2.5374 6.9776 6.3262 6.3204 1.7877 1.7811
H18 4.0228 2.7983 5.1072 2.1948 6.3611 1.1045 4.5416 2.6897 5.5544 4.9240 2.5394 3.1047 7.1974 6.3204 6.7984 1.7832 1.7811
Maximum atom distance is 7.9841Å 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 125.534 C1 C3 C5 112.794
C2 C1 C3 125.534 C2 C4 C6 112.794
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.598 C1 C3 H9 109.440
C1 C3 H10 109.608 C2 C1 H7 118.598
C2 C4 H11 109.440 C2 C4 H12 109.608
C3 C1 H7 115.859 C3 C5 H13 111.224
C3 C5 H14 110.892 C3 C5 H15 111.122
C4 C2 H8 115.859 C4 C6 H16 111.224
C4 C6 H17 110.892 C4 C6 H18 111.122
C5 C3 H9 108.583 C5 C3 H10 109.851
C6 C4 H11 108.583 C6 C4 H12 109.851
H9 C3 H10 106.353 H11 C4 H12 106.353
H13 C5 H14 108.189 H13 C5 H15 107.706
H14 C5 H15 107.553 H16 C6 H17 108.189
H16 C6 H18 107.706 H17 C6 H18 107.553

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