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Geometry for C6H12 ((Z)-hex-2-ene) 1A C1

1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3- INChIKey=RYPKRALMXUUNKS-HYXAFXHYSA-N

PBEPBE/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.4923 0.9418 -0.0795   -2.4984 0.9276 -0.0527
C2 2.0030 -0.4752 -0.1368   -2.0004 -0.4847 -0.1416
C3 0.7711 -0.9296 0.1401   -0.7649 -0.9372 0.1223
C4 -0.4352 -0.1357 0.5519   0.4376 -0.1447 0.5478
C5 -1.5953 -0.2507 -0.4539   1.5955 -0.2309 -0.4634
C6 -2.8498 0.5042 -0.0080   2.8466 0.5222 -0.0048
H7 1.7095 1.6521 0.2133   -1.7192 1.6364 0.2530
H8 3.3220 1.0395 0.6381   -3.3266 1.0048 0.6690
H9 2.8875 1.2573 -1.0576   -2.8982 1.2614 -1.0228
H10 2.7530 -1.2130 -0.4399   -2.7466 -1.2206 -0.4584
H11 0.6005 -2.0073 0.0405   -0.5878 -2.0115 -0.0008
H12 -0.1813 0.9254 0.6944   0.1775 0.9115 0.7135
H13 -0.7895 -0.5015 1.5322   0.7969 -0.5291 1.5190
H14 -1.2563 0.1272 -1.4312   1.2515 0.1656 -1.4315
H15 -1.8364 -1.3153 -0.6062   1.8429 -1.2905 -0.6390
H16 -3.6617 0.4081 -0.7421   3.6570 0.4469 -0.7430
H17 -3.2217 0.1214 0.9539   3.2236 0.1213 0.9477
H18 -2.6420 1.5766 0.1210   2.6325 1.5902 0.1476
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5002 2.5521 3.1828 4.2744 5.3605 1.0968 1.1013 1.1011 2.2002 3.5058 2.7834 3.9308 4.0673 4.9102 6.2126 5.8644 5.1773
C2 1.5002 1.3419 2.5563 3.6192 4.9523 2.1757 2.1528 2.1521 1.0949 2.0847 2.7247 3.2533 3.5582 3.9582 5.7650 5.3706 5.0845
C3 2.5521 1.3419 1.5017 2.5325 3.8973 2.7480 3.2608 3.2706 2.0843 1.0957 2.1577 2.1346 2.7742 2.7395 4.7136 4.2083 4.2345
C4 3.1828 2.5563 1.5017 1.5397 2.5599 2.8126 3.9377 3.9461 3.5084 2.1994 1.1003 1.1046 2.1624 2.1670 3.5186 2.8271 2.8262
C5 4.2744 3.6192 2.5325 1.5397 1.5305 3.8713 5.1997 4.7680 4.4535 2.8551 2.1682 2.1580 1.1013 1.1022 2.1880 2.1831 2.1829
C6 5.3605 4.9523 3.8973 2.5599 1.5305 4.7068 6.2286 5.8810 5.8759 4.2679 2.7914 2.7620 2.1696 2.1669 1.0988 1.1001 1.0999
H7 1.0968 2.1757 2.7480 2.8126 3.8713 4.7068 1.7765 1.7772 3.1183 3.8277 2.0820 3.5528 3.7183 4.6958 5.5956 5.2162 4.3532
H8 1.1013 2.1528 3.2608 3.9377 5.1997 6.2286 1.7765 1.7640 2.5612 4.1289 3.5057 4.4809 5.1064 5.8054 7.1468 6.6154 6.0104
H9 1.1011 2.1521 3.2706 3.9461 4.7680 5.8810 1.7772 1.7640 2.5499 4.1345 3.5493 4.8292 4.3113 5.3979 6.6116 6.5314 5.6627
H10 2.2002 1.0949 2.0843 3.5084 4.4535 5.8759 3.1183 2.5612 2.5499 2.3442 3.8039 4.1163 4.3420 4.5935 6.6233 6.2786 6.0993
H11 3.5058 2.0847 1.0957 2.1994 2.8551 4.2679 3.8277 4.1289 4.1345 2.3442 3.1048 2.5347 3.1890 2.6145 4.9612 4.4694 4.8337
H12 2.7834 2.7247 2.1577 1.1003 2.1682 2.7914 2.0820 3.5057 3.5493 3.8039 3.1048 1.7629 2.5121 3.0744 3.8006 3.1556 2.6092
H13 3.9308 3.2533 2.1346 1.1046 2.1580 2.7620 3.5528 4.4809 4.8292 4.1163 2.5347 1.7629 3.0651 2.5162 3.7749 2.5765 3.1212
H14 4.0673 3.5582 2.7742 2.1624 1.1013 2.1696 3.7183 5.1064 4.3113 4.3420 3.1890 2.5121 3.0651 1.7601 2.5179 3.0906 2.5358
H15 4.9102 3.9582 2.7395 2.1670 1.1022 2.1669 4.6958 5.8054 5.3979 4.5935 2.6145 3.0744 2.5162 1.7601 2.5140 2.5332 3.0888
H16 6.2126 5.7650 4.7136 3.5186 2.1880 1.0988 5.5956 7.1468 6.6116 6.6233 4.9612 3.8006 3.7749 2.5179 2.5140 1.7755 1.7749
H17 5.8644 5.3706 4.2083 2.8271 2.1831 1.1001 5.2162 6.6154 6.5314 6.2786 4.4694 3.1556 2.5765 3.0906 2.5332 1.7755 1.7741
H18 5.1773 5.0845 4.2345 2.8262 2.1829 1.0999 4.3532 6.0104 5.6627 6.0993 4.8337 2.6092 3.1212 2.5358 3.0888 1.7749 1.7741
Maximum atom distance is 7.1468Å between atoms H8 and H16.
picture of (Z)-hex-2-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 127.695 C2 C3 C4 127.948
C3 C4 C5 112.743 C4 C5 C6 112.980
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 115.064 C2 C1 H7 112.896
C2 C1 H8 110.761 C2 C1 H9 110.717
C2 C3 H11 117.215 C3 C2 H10 117.241
C3 C4 H12 111.100 C3 C4 H13 109.017
C4 C3 H11 114.826 C4 C5 H14 108.794
C4 C5 H15 109.102 C5 C4 H12 109.297
C5 C4 H13 108.262 C5 C6 H16 111.584
C5 C6 H17 111.115 C5 C6 H18 111.109
C6 C5 H14 109.976 C6 C5 H15 109.714
H7 C1 H8 107.838 H7 C1 H9 107.918
H8 C1 H9 106.440 H12 C4 H13 106.169
H14 C5 H16 94.043 H16 C6 H17 107.696
H16 C6 H18 107.652 H17 C6 H18 107.496

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