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Geometry for C6H12 (cis-1,3-dimethylcyclobutane) 1A1 C2V

1910171554
InChI=1S/C6H12/c1-5-3-6(2)4-5/h5-6H,3-4H2,1-2H3/t5-,6+ INChIKey=WKHRDGKOKYBNDZ-OLQVQODUSA-N

PBEPBE/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0975 0.0000 -0.4432   0.0000 -1.0975 -0.4432
C2 1.0975 0.0000 -0.4432   0.0000 1.0975 -0.4432
C3 0.0000 1.1093 -0.4469   1.1093 0.0000 -0.4469
C4 0.0000 -1.1093 -0.4469   -1.1093 0.0000 -0.4469
C5 0.0000 2.0628 0.7378   2.0628 0.0000 0.7378
C6 0.0000 -2.0628 0.7378   -2.0628 0.0000 0.7378
H7 -1.7251 0.0000 0.4608   0.0000 -1.7251 0.4608
H8 -1.7565 0.0000 -1.3227   0.0000 -1.7565 -1.3227
H9 1.7251 0.0000 0.4608   0.0000 1.7251 0.4608
H10 1.7565 0.0000 -1.3227   0.0000 1.7565 -1.3227
H11 0.0000 1.6886 -1.3832   1.6886 0.0000 -1.3832
H12 0.0000 -1.6886 -1.3832   -1.6886 0.0000 -1.3832
H13 0.0000 1.5080 1.6889   1.5080 0.0000 1.6889
H14 0.0000 -1.5080 1.6889   -1.5080 0.0000 1.6889
H15 0.8889 2.7140 0.7353   2.7140 0.8889 0.7353
H16 -0.8889 2.7140 0.7353   2.7140 -0.8889 0.7353
H17 -0.8889 -2.7140 0.7353   -2.7140 -0.8889 0.7353
H18 0.8889 -2.7140 0.7353   -2.7140 0.8889 0.7353
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.1950 1.5605 1.5605 2.6181 2.6181 1.1005 1.0989 2.9638 2.9864 2.2225 2.2225 2.8328 2.8328 3.5638 2.9661 2.9661 3.5638
C2 2.1950 1.5605 1.5605 2.6181 2.6181 2.9638 2.9864 1.1005 1.0989 2.2225 2.2225 2.8328 2.8328 2.9661 3.5638 3.5638 2.9661
C3 1.5605 1.5605 2.2186 1.5207 3.3861 2.2428 2.2545 2.2428 2.2545 1.1010 2.9505 2.1727 3.3782 2.1824 2.1824 4.0994 4.0994
C4 1.5605 1.5605 2.2186 3.3861 1.5207 2.2428 2.2545 2.2428 2.2545 2.9505 1.1010 3.3782 2.1727 4.0994 4.0994 2.1824 2.1824
C5 2.6181 2.6181 1.5207 3.3861 4.1255 2.7033 3.4038 2.7033 3.4038 2.1537 4.3095 1.1012 3.6952 1.1019 1.1019 4.8587 4.8587
C6 2.6181 2.6181 3.3861 1.5207 4.1255 2.7033 3.4038 2.7033 3.4038 4.3095 2.1537 3.6952 1.1012 4.8587 4.8587 1.1019 1.1019
H7 1.1005 2.9638 2.2428 2.2428 2.7033 2.7033 1.7837 3.4501 3.9117 3.0377 3.0377 2.5996 2.5996 3.7781 2.8531 2.8531 3.7781
H8 1.0989 2.9864 2.2545 2.2545 3.4038 3.4038 1.7837 3.9117 3.5129 2.4373 2.4373 3.7985 3.7985 4.3126 3.5147 3.5147 4.3126
H9 2.9638 1.1005 2.2428 2.2428 2.7033 2.7033 3.4501 3.9117 1.7837 3.0377 3.0377 2.5996 2.5996 2.8531 3.7781 3.7781 2.8531
H10 2.9864 1.0989 2.2545 2.2545 3.4038 3.4038 3.9117 3.5129 1.7837 2.4373 2.4373 3.7985 3.7985 3.5147 4.3126 4.3126 3.5147
H11 2.2225 2.2225 1.1010 2.9505 2.1537 4.3095 3.0377 2.4373 3.0377 2.4373 3.3773 3.0775 4.4335 2.5159 2.5159 4.9660 4.9660
H12 2.2225 2.2225 2.9505 1.1010 4.3095 2.1537 3.0377 2.4373 3.0377 2.4373 3.3773 4.4335 3.0775 4.9660 4.9660 2.5159 2.5159
H13 2.8328 2.8328 2.1727 3.3782 1.1012 3.6952 2.5996 3.7985 2.5996 3.7985 3.0775 4.4335 3.0159 1.7760 1.7760 4.4186 4.4186
H14 2.8328 2.8328 3.3782 2.1727 3.6952 1.1012 2.5996 3.7985 2.5996 3.7985 4.4335 3.0775 3.0159 4.4186 4.4186 1.7760 1.7760
H15 3.5638 2.9661 2.1824 4.0994 1.1019 4.8587 3.7781 4.3126 2.8531 3.5147 2.5159 4.9660 1.7760 4.4186 1.7779 5.7117 5.4279
H16 2.9661 3.5638 2.1824 4.0994 1.1019 4.8587 2.8531 3.5147 3.7781 4.3126 2.5159 4.9660 1.7760 4.4186 1.7779 5.4279 5.7117
H17 2.9661 3.5638 4.0994 2.1824 4.8587 1.1019 2.8531 3.5147 3.7781 4.3126 4.9660 2.5159 4.4186 1.7760 5.7117 5.4279 1.7779
H18 3.5638 2.9661 4.0994 2.1824 4.8587 1.1019 3.7781 4.3126 2.8531 3.5147 4.9660 2.5159 4.4186 1.7760 5.4279 5.7117 1.7779
Maximum atom distance is 5.7117Å between atoms H15 and H17.
picture of cis-1,3-dimethylcyclobutane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C2 89.386 C1 C3 C5 116.351
C1 C4 C2 89.386 C1 C4 C5 48.181
C2 C3 C5 116.351 C2 C4 C6 116.351
C3 C1 C4 90.613 C3 C2 C4 90.613
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.090 C1 C4 H12 112.090
C2 C3 H11 112.090 C2 C4 H12 112.090
C3 C1 H7 113.766 C3 C1 H8 114.825
C3 C2 H9 113.766 C3 C2 H10 114.825
C3 C5 H13 110.917 C3 C5 H15 111.640
C3 C5 H16 111.640 C4 C1 H7 113.766
C4 C1 H8 114.825 C4 C2 H9 113.766
C4 C2 H10 114.825 C4 C6 H14 110.917
C4 C6 H17 111.640 C4 C6 H18 111.640
C5 C3 H11 109.424 C6 C4 H12 109.424
H7 C1 H8 108.387 H9 C2 H10 108.387
H13 C5 H15 107.438 H13 C5 H16 107.438
H14 C6 H17 107.438 H14 C6 H18 107.438
H15 C5 H16 107.550 H17 C6 H18 107.550

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