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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

CISD/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0041 0.6643 0.8450   0.7933 -0.2911 0.6643
C2 -0.0041 -0.6643 0.8450   0.7904 -0.2989 -0.6643
C3 -0.0041 1.5938 -0.3339   -0.3143 0.1127 1.5938
C4 0.0041 -1.5938 -0.3339   -0.3115 0.1204 -1.5938
C5 -1.2624 2.4608 -0.3681   -0.7857 -1.0545 2.4608
C6 1.2624 -2.4608 -0.3681   0.0958 1.3115 -2.4608
H7 0.0015 1.1626 1.8086   1.6953 -0.6301 1.1626
H8 -0.0015 -1.1626 1.8086   1.6943 -0.6328 -1.1626
H9 0.0844 1.0420 -1.2671   -1.1579 0.5214 1.0420
H10 -0.0844 -1.0420 -1.2671   -1.2168 0.3633 -1.0420
H11 0.8729 2.2423 -0.2759   0.0462 0.9143 2.2423
H12 -0.8729 -2.2423 -0.2759   -0.5633 -0.7217 -2.2423
H13 -1.2355 3.1590 -1.2035   -1.5591 -0.7376 3.1590
H14 -2.1534 1.8434 -0.4691   -1.1914 -1.8541 1.8434
H15 -1.3625 3.0408 0.5488   0.0386 -1.4684 3.0408
H16 1.2355 -3.1590 -1.2035   -0.6964 1.5780 -3.1590
H17 2.1534 -1.8434 -0.4691   0.3122 2.1816 -1.8434
H18 1.3625 -3.0408 0.5488   0.9900 1.0852 -3.0408
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3287 1.5012 2.5473 2.5106 3.5807 1.0849 2.0655 2.1471 2.7167 2.1216 3.2364 3.4578 2.7878 2.7574 4.5090 3.5545 3.9574
C2 1.3287 2.5473 1.5012 3.5807 2.5106 2.0655 1.0849 2.7167 2.1471 3.2364 2.1216 4.5090 3.5545 3.9574 3.4578 2.7878 2.7574
C3 1.5012 2.5473 3.1875 1.5285 4.2480 2.1855 3.4912 1.0877 2.7972 1.0923 3.9337 2.1732 2.1679 2.1722 4.9882 4.0604 4.9118
C4 2.5473 1.5012 3.1875 4.2480 1.5285 3.4912 2.1855 2.7972 1.0877 3.9337 1.0923 4.9882 4.0604 4.9118 2.1732 2.1679 2.1722
C5 2.5106 3.5807 1.5285 4.2480 5.5316 2.8321 4.4111 2.1530 3.8034 2.1485 4.7202 1.0891 1.0887 1.0895 6.2065 5.4958 6.1643
C6 3.5807 2.5106 4.2480 1.5285 5.5316 4.4111 2.8321 3.8034 2.1530 4.7202 2.1485 6.2065 5.4958 6.1643 1.0891 1.0887 1.0895
H7 1.0849 2.0655 2.1855 3.4912 2.8321 4.4111 2.3253 3.0792 3.7852 2.5041 4.0870 3.8195 3.2085 2.6410 5.4104 4.3422 4.5944
H8 2.0655 1.0849 3.4912 2.1855 4.4111 2.8321 2.3253 3.7852 3.0792 4.0870 2.5041 5.4104 4.3422 4.5944 3.8195 3.2085 2.6410
H9 2.1471 2.7167 1.0877 2.7972 2.1530 3.8034 3.0792 3.7852 2.0908 1.7450 3.5617 2.4956 2.5073 3.0637 4.3563 3.6391 4.6476
H10 2.7167 2.1471 2.7972 1.0877 3.8034 2.1530 3.7852 3.0792 2.0908 3.5617 1.7450 4.3563 3.6391 4.6476 2.4956 2.5073 3.0637
H11 2.1216 3.2364 1.0923 3.9337 2.1485 4.7202 2.5041 4.0870 1.7450 3.5617 4.8125 2.4792 3.0586 2.5130 5.4924 4.2860 5.3695
H12 3.2364 2.1216 3.9337 1.0923 4.7202 2.1485 4.0870 2.5041 3.5617 1.7450 4.8125 5.4924 4.2860 5.3695 2.4792 3.0586 2.5130
H13 3.4578 4.5090 2.1732 4.9882 1.0891 6.2065 3.8195 5.4104 2.4956 4.3563 2.4792 5.4924 1.7643 1.7609 6.7841 6.0867 6.9468
H14 2.7878 3.5545 2.1679 4.0604 1.0887 5.4958 3.2085 4.3422 2.5073 3.6391 3.0586 4.2860 1.7643 1.7594 6.0867 5.6692 6.1035
H15 2.7574 3.9574 2.1722 4.9118 1.0895 6.1643 2.6410 4.5944 3.0637 4.6476 2.5130 5.3695 1.7609 1.7594 6.9468 6.1035 6.6642
H16 4.5090 3.4578 4.9882 2.1732 6.2065 1.0891 5.4104 3.8195 4.3563 2.4956 5.4924 2.4792 6.7841 6.0867 6.9468 1.7643 1.7609
H17 3.5545 2.7878 4.0604 2.1679 5.4958 1.0887 4.3422 3.2085 3.6391 2.5073 4.2860 3.0586 6.0867 5.6692 6.1035 1.7643 1.7594
H18 3.9574 2.7574 4.9118 2.1722 6.1643 1.0895 4.5944 2.6410 4.6476 3.0637 5.3695 2.5130 6.9468 6.1035 6.6642 1.7609 1.7594
Maximum atom distance is 6.9468Å 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 128.247 C1 C3 C5 111.917
C2 C1 C3 128.247 C2 C4 C6 111.917
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.342 C1 C3 H9 111.052
C1 C3 H11 108.754 C2 C1 H7 117.342
C2 C4 H10 111.052 C2 C4 H12 108.754
C3 C1 H7 114.404 C3 C5 H13 111.129
C3 C5 H14 110.734 C3 C5 H15 111.024
C4 C2 H8 114.404 C4 C6 H16 111.129
C4 C6 H17 110.734 C4 C6 H18 111.024
C5 C3 H9 109.607 C5 C3 H11 108.987
C6 C4 H10 109.607 C6 C4 H12 108.987
H9 C3 H11 106.344 H10 C4 H12 106.344
H13 C5 H14 108.218 H13 C5 H15 107.852
H14 C5 H15 107.748 H16 C6 H17 108.218
H16 C6 H18 107.852 H17 C6 H18 107.748

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