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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

QCISD(T)/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 -0.6726   -0.4126 0.4316 0.3095
C2 0.0000 0.0000 0.6726   0.4126 -0.4316 -0.3095
C3 1.2360 0.0000 -1.5352   -0.3736 0.7585 1.7804
C4 -1.2360 0.0000 1.5352   0.3736 -0.7585 -1.7804
C5 1.3294 -1.2545 -2.4172   -0.0661 2.2414 2.0385
C6 -1.3294 1.2545 2.4172   0.0661 -2.2414 -2.0385
H7 -0.9595 -0.0214 -1.2033   -1.1655 0.9643 -0.2839
H8 0.9595 0.0214 1.2033   1.1655 -0.9643 0.2839
H9 1.2355 0.8947 -2.1797   -1.3436 0.5060 2.2398
H10 2.1280 0.0743 -0.8944   0.3820 0.1282 2.2741
H11 -1.2355 -0.8947 2.1797   1.3436 -0.5060 -2.2398
H12 -2.1280 -0.0743 0.8944   -0.3820 -0.1282 -2.2741
H13 2.2246 -1.2267 -3.0536   -0.0629 2.4649 3.1142
H14 1.3750 -2.1596 -1.7968   0.9165 2.5088 1.6275
H15 0.4509 -1.3392 -3.0722   -0.8175 2.8861 1.5611
H16 -2.2246 1.2267 3.0536   0.0629 -2.4649 -3.1142
H17 -1.3750 2.1596 1.7968   -0.9165 -2.5088 -1.6275
H18 -0.4509 1.3392 3.0722   0.8175 -2.8861 -1.5611
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3451 1.5073 2.5302 2.5268 3.5899 1.0967 2.1071 2.1444 2.1409 3.2345 2.6438 3.4818 2.7961 2.7848 4.5097 3.5570 4.0025
C2 1.3451 2.5302 1.5073 3.5899 2.5268 2.1071 1.0967 3.2345 2.6438 2.1444 2.1409 4.5097 3.5570 4.0025 3.4818 2.7961 2.7848
C3 1.5073 2.5302 3.9419 1.5363 4.8761 2.2205 2.7525 1.1026 1.1008 4.5507 4.1503 2.1881 2.1798 2.1845 5.8769 4.7522 5.0860
C4 2.5302 1.5073 3.9419 4.8761 1.5363 2.7525 2.2205 4.5507 4.1503 1.1026 1.1008 5.8769 4.7522 5.0860 2.1881 2.1798 2.1845
C5 2.5268 3.5899 1.5363 4.8761 6.0610 2.8694 3.8565 2.1643 2.1731 5.2763 4.9309 1.0986 1.0982 1.0991 6.9797 6.0603 6.3269
C6 3.5899 2.5268 4.8761 1.5363 6.0610 3.8565 2.8694 5.2763 4.9309 2.1643 2.1731 6.9797 6.0603 6.3269 1.0986 1.0982 1.0991
H7 1.0967 2.1071 2.2205 2.7525 2.8694 3.8565 3.0782 2.5711 3.1044 3.5047 2.4018 3.8749 3.2208 2.6867 4.6129 3.7323 4.5155
H8 2.1071 1.0967 2.7525 2.2205 3.8565 2.8694 3.0782 3.5047 2.4018 2.5711 3.1044 4.6129 3.7323 4.5155 3.8749 3.2208 2.6867
H9 2.1444 3.2345 1.1026 4.5507 2.1643 5.2763 2.5711 3.5047 1.7668 5.3209 4.6586 2.4985 3.0813 2.5303 6.2825 4.9221 5.5339
H10 2.1409 2.6438 1.1008 4.1503 2.1731 4.9309 3.1044 2.4018 1.7668 4.6586 4.6191 2.5227 2.5242 3.0909 5.9883 4.8849 4.8974
H11 3.2345 2.1444 4.5507 1.1026 5.2763 2.1643 3.5047 2.5711 5.3209 4.6586 1.7668 6.2825 4.9221 5.5339 2.4985 3.0813 2.5303
H12 2.6438 2.1409 4.1503 1.1008 4.9309 2.1731 2.4018 3.1044 4.6586 4.6191 1.7668 5.9883 4.8849 4.8974 2.5227 2.5242 3.0909
H13 3.4818 4.5097 2.1881 5.8769 1.0986 6.9797 3.8749 4.6129 2.4985 2.5227 6.2825 5.9883 1.7808 1.7773 7.9443 6.9246 7.1601
H14 2.7961 3.5570 2.1798 4.7522 1.0982 6.0603 3.2208 3.7323 3.0813 2.5242 4.9221 4.8849 1.7808 1.7758 6.9246 6.2555 6.2676
H15 2.7848 4.0025 2.1845 5.0860 1.0991 6.3269 2.6867 4.5155 2.5303 3.0909 5.5339 4.8974 1.7773 1.7758 7.1601 6.2676 6.7632
H16 4.5097 3.4818 5.8769 2.1881 6.9797 1.0986 4.6129 3.8749 6.2825 5.9883 2.4985 2.5227 7.9443 6.9246 7.1601 1.7808 1.7773
H17 3.5570 2.7961 4.7522 2.1798 6.0603 1.0982 3.7323 3.2208 4.9221 4.8849 3.0813 2.5242 6.9246 6.2555 6.2676 1.7808 1.7758
H18 4.0025 2.7848 5.0860 2.1845 6.3269 1.0991 4.5155 2.6867 5.5339 4.8974 2.5303 3.0909 7.1601 6.2676 6.7632 1.7773 1.7758
Maximum atom distance is 7.9443Å 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
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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