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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

M06-2X/6-31G(2df,p)


Point group is Ci
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.6635   -0.4078 0.4266 0.3032
C2 0.0000 0.0000 0.6635   0.4078 -0.4266 -0.3032
C3 1.2230 0.0000 -1.5307   -0.3863 0.7564 1.7656
C4 -1.2230 0.0000 1.5307   0.3863 -0.7564 -1.7656
C5 1.2838 -1.2344 -2.4346   -1.7113 0.4093 2.4502
C6 -1.2838 1.2344 2.4346   1.7113 -0.4093 -2.4502
H7 -0.9559 -0.0223 -1.1895   -1.1787 0.9264 -0.2857
H8 0.9559 0.0223 1.1895   1.1787 -0.9264 0.2857
H9 1.2285 0.9002 -2.1573   -0.1878 1.8270 1.8974
H10 2.1170 0.0482 -0.9007   0.4372 0.2205 2.2485
H11 -1.2285 -0.9002 2.1573   0.1878 -1.8270 -1.8974
H12 -2.1170 -0.0482 0.9007   -0.4372 -0.2205 -2.2485
H13 2.1666 -1.2129 -3.0778   -1.6926 0.6744 3.5098
H14 1.3158 -2.1479 -1.8356   -1.9185 -0.6604 2.3660
H15 0.4000 -1.2885 -3.0769   -2.5415 0.9468 1.9829
H16 -2.1666 1.2129 3.0778   1.6926 -0.6744 -3.5098
H17 -1.3158 2.1479 1.8356   1.9185 0.6604 -2.3660
H18 -0.4000 1.2885 3.0769   2.5415 -0.9468 -1.9829
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3270 1.4993 2.5120 2.5118 3.5736 1.0913 2.0852 2.1333 2.1308 3.2057 2.6327 3.4633 2.7783 2.7649 4.4903 3.5483 3.9763
C2 1.3270 2.5120 1.4993 3.5736 2.5118 2.0852 1.0913 3.2057 2.6327 2.1333 2.1308 4.4903 3.5483 3.9763 3.4633 2.7783 2.7649
C3 1.4993 2.5120 3.9186 1.5312 4.8510 2.2056 2.7334 1.0968 1.0948 4.5191 4.1316 2.1806 2.1715 2.1745 5.8480 4.7320 5.0522
C4 2.5120 1.4993 3.9186 4.8510 1.5312 2.7334 2.2056 4.5191 4.1316 1.0968 1.0948 5.8480 4.7320 5.0522 2.1806 2.1715 2.1745
C5 2.5118 3.5736 1.5312 4.8510 6.0330 2.8348 3.8499 2.1533 2.1662 5.2449 4.9089 1.0925 1.0928 1.0939 6.9485 6.0360 6.2911
C6 3.5736 2.5118 4.8510 1.5312 6.0330 3.8499 2.8348 5.2449 4.9089 2.1533 2.1662 6.9485 6.0360 6.2911 1.0925 1.0928 1.0939
H7 1.0913 2.0852 2.2056 2.7334 2.8348 3.8499 3.0524 2.5611 3.0873 3.4708 2.3912 3.8384 3.1775 2.6465 4.6046 3.7405 4.4978
H8 2.0852 1.0913 2.7334 2.2056 3.8499 2.8348 3.0524 3.4708 2.3912 2.5611 3.0873 4.6046 3.7405 4.4978 3.8384 3.1775 2.6465
H9 2.1333 3.2057 1.0968 4.5191 2.1533 5.2449 2.5611 3.4708 1.7592 5.2815 4.6307 2.4885 3.0663 2.5144 6.2475 4.8963 5.4955
H10 2.1308 2.6327 1.0948 4.1316 2.1662 4.9089 3.0873 2.3912 1.7592 4.6307 4.6024 2.5165 2.5177 3.0775 5.9611 4.8663 4.8678
H11 3.2057 2.1333 4.5191 1.0968 5.2449 2.1533 3.4708 2.5611 5.2815 4.6307 1.7592 6.2475 4.8963 5.4955 2.4885 3.0663 2.5144
H12 2.6327 2.1308 4.1316 1.0948 4.9089 2.1662 2.3912 3.0873 4.6307 4.6024 1.7592 5.9611 4.8663 4.8678 2.5165 2.5177 3.0775
H13 3.4633 4.4903 2.1806 5.8480 1.0925 6.9485 3.8384 4.6046 2.4885 2.5165 6.2475 5.9611 1.7723 1.7682 7.9091 6.8967 7.1222
H14 2.7783 3.5483 2.1715 4.7320 1.0928 6.0360 3.1775 3.7405 3.0663 2.5177 4.8963 4.8663 1.7723 1.7658 6.8967 6.2337 6.2359
H15 2.7649 3.9763 2.1745 5.0522 1.0939 6.2911 2.6465 4.4978 2.5144 3.0775 5.4955 4.8678 1.7682 1.7658 7.1222 6.2359 6.7194
H16 4.4903 3.4633 5.8480 2.1806 6.9485 1.0925 4.6046 3.8384 6.2475 5.9611 2.4885 2.5165 7.9091 6.8967 7.1222 1.7723 1.7682
H17 3.5483 2.7783 4.7320 2.1715 6.0360 1.0928 3.7405 3.1775 4.8963 4.8663 3.0663 2.5177 6.8967 6.2337 6.2359 1.7723 1.7658
H18 3.9763 2.7649 5.0522 2.1745 6.2911 1.0939 4.4978 2.6465 5.4955 4.8678 2.5144 3.0775 7.1222 6.2359 6.7194 1.7682 1.7658
Maximum atom distance is 7.9091Å 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 125.339 C1 C3 C5 111.952
C2 C1 C3 125.339 C2 C4 C6 111.952
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.817 C1 C3 H9 109.542
C1 C3 H10 109.469 C2 C1 H7 118.817
C2 C4 H11 109.542 C2 C4 H12 109.469
C3 C1 H7 115.832 C3 C5 H13 111.331
C3 C5 H14 110.580 C3 C5 H15 110.757
C4 C2 H8 115.832 C4 C6 H16 111.331
C4 C6 H17 110.580 C4 C6 H18 110.757
C5 C3 H9 108.916 C5 C3 H10 110.045
C6 C4 H11 108.916 C6 C4 H12 110.045
H9 C3 H10 106.778 H11 C4 H12 106.778
H13 C5 H14 108.391 H13 C5 H15 107.948
H14 C5 H15 107.707 H16 C6 H17 108.391
H16 C6 H18 107.948 H17 C6 H18 107.707

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