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Geometry for C6H12 (Cyclohexane) 1A1g Chair

1910171554
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 INChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N

B97D3/cc-pVTZ


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 -1.4632 0.2303   -1.4632 0.0076 0.2303
C2 -1.2672 0.7316 0.2303   0.7250 -1.2710 0.2303
C3 1.2672 0.7316 0.2303   0.7382 1.2634 0.2303
C4 0.0000 1.4632 -0.2303   1.4632 -0.0076 -0.2303
C5 -1.2672 -0.7316 -0.2303   -0.7382 -1.2634 -0.2303
C6 1.2672 -0.7316 -0.2303   -0.7250 1.2710 -0.2303
H7 0.0000 -1.5242 1.3281   -1.5242 0.0079 1.3281
H8 -1.3200 0.7621 1.3281   0.7552 -1.3239 1.3281
H9 1.3200 0.7621 1.3281   0.7690 1.3160 1.3281
H10 0.0000 1.5242 -1.3281   1.5242 -0.0079 -1.3281
H11 -1.3200 -0.7621 -1.3281   -0.7690 -1.3160 -1.3281
H12 1.3200 -0.7621 -1.3281   -0.7552 1.3239 -1.3281
H13 0.0000 -2.4950 -0.1409   -2.4949 0.0129 -0.1409
H14 -2.1607 1.2475 -0.1409   1.2363 -2.1671 -0.1409
H15 2.1607 1.2475 -0.1409   1.2587 2.1542 -0.1409
H16 0.0000 2.4950 0.1409   2.4949 -0.0129 0.1409
H17 -2.1607 -1.2475 0.1409   -1.2587 -2.1542 0.1409
H18 2.1607 -1.2475 0.1409   -1.2363 2.1671 0.1409
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.5344 2.5344 2.9625 1.5340 1.5340 1.0995 2.8107 2.8107 3.3695 2.1593 2.1593 1.0965 3.4863 3.4863 3.9592 2.1733 2.1733
C2 2.5344 2.5344 1.5340 1.5340 2.9625 2.8107 1.0995 2.8107 2.1593 2.1593 3.3695 3.4863 1.0965 3.4863 2.1733 2.1733 3.9592
C3 2.5344 2.5344 1.5340 2.9625 1.5340 2.8107 2.8107 1.0995 2.1593 3.3695 2.1593 3.4863 3.4863 1.0965 2.1733 3.9592 2.1733
C4 2.9625 1.5340 1.5340 2.5344 2.5344 3.3695 2.1593 2.1593 1.0995 2.8107 2.8107 3.9592 2.1733 2.1733 1.0965 3.4863 3.4863
C5 1.5340 1.5340 2.9625 2.5344 2.5344 2.1593 2.1593 3.3695 2.8107 1.0995 2.8107 2.1733 2.1733 3.9592 3.4863 1.0965 3.4863
C6 1.5340 2.9625 1.5340 2.5344 2.5344 2.1593 3.3695 2.1593 2.8107 2.8107 1.0995 2.1733 3.9592 2.1733 3.4863 3.4863 1.0965
H7 1.0995 2.8107 2.8107 3.3695 2.1593 2.1593 2.6400 2.6400 4.0434 3.0625 3.0625 1.7608 3.8091 3.8091 4.1908 2.4809 2.4809
H8 2.8107 1.0995 2.8107 2.1593 2.1593 3.3695 2.6400 2.6400 3.0625 3.0625 4.0434 3.8091 1.7608 3.8091 2.4809 2.4809 4.1908
H9 2.8107 2.8107 1.0995 2.1593 3.3695 2.1593 2.6400 2.6400 3.0625 4.0434 3.0625 3.8091 3.8091 1.7608 2.4809 4.1908 2.4809
H10 3.3695 2.1593 2.1593 1.0995 2.8107 2.8107 4.0434 3.0625 3.0625 2.6400 2.6400 4.1908 2.4809 2.4809 1.7608 3.8091 3.8091
H11 2.1593 2.1593 3.3695 2.8107 1.0995 2.8107 3.0625 3.0625 4.0434 2.6400 2.6400 2.4809 2.4809 4.1908 3.8091 1.7608 3.8091
H12 2.1593 3.3695 2.1593 2.8107 2.8107 1.0995 3.0625 4.0434 3.0625 2.6400 2.6400 2.4809 4.1908 2.4809 3.8091 3.8091 1.7608
H13 1.0965 3.4863 3.4863 3.9592 2.1733 2.1733 1.7608 3.8091 3.8091 4.1908 2.4809 2.4809 4.3214 4.3214 4.9979 2.5108 2.5108
H14 3.4863 1.0965 3.4863 2.1733 2.1733 3.9592 3.8091 1.7608 3.8091 2.4809 2.4809 4.1908 4.3214 4.3214 2.5108 2.5108 4.9979
H15 3.4863 3.4863 1.0965 2.1733 3.9592 2.1733 3.8091 3.8091 1.7608 2.4809 4.1908 2.4809 4.3214 4.3214 2.5108 4.9979 2.5108
H16 3.9592 2.1733 2.1733 1.0965 3.4863 3.4863 4.1908 2.4809 2.4809 1.7608 3.8091 3.8091 4.9979 2.5108 2.5108 4.3214 4.3214
H17 2.1733 2.1733 3.9592 3.4863 1.0965 3.4863 2.4809 2.4809 4.1908 3.8091 1.7608 3.8091 2.5108 2.5108 4.9979 4.3214 4.3214
H18 2.1733 3.9592 2.1733 3.4863 3.4863 1.0965 2.4809 4.1908 2.4809 3.8091 3.8091 1.7608 2.5108 4.9979 2.5108 4.3214 4.3214
Maximum atom distance is 4.9979Å between atoms H13 and H16.
picture of Cyclohexane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C2 111.637 C1 C6 C3 111.637
C2 C4 C3 111.637 C4 C2 C5 111.637
C4 C3 C6 111.637 C5 C1 C6 111.637
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 108.993 C1 C5 H17 110.459
C1 C6 H12 108.993 C1 C6 H18 110.459
C2 C4 H10 108.993 C2 C4 H16 110.459
C2 C5 H11 108.993 C2 C5 H17 110.459
C3 C4 H10 108.993 C3 C4 H16 110.459
C3 C6 H12 108.993 C3 C6 H18 110.459
C4 C2 H8 108.993 C4 C2 H14 110.459
C4 C3 H9 108.993 C4 C3 H15 110.459
C5 C1 H7 108.993 C5 C1 H13 110.459
C5 C2 H8 108.993 C5 C2 H14 110.459
C6 C1 H7 108.993 C6 C1 H13 110.459
C6 C3 H9 108.993 C6 C3 H15 110.459
H7 C1 H13 106.127 H8 C2 H14 106.127
H9 C3 H15 106.127 H10 C4 H16 106.127
H11 C5 H17 106.127 H12 C6 H18 106.127

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