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Geometry for C4H6(CH3)2 (1,1-dimethylcyclobutane) 1A' CS

1910171554
InChI=1S/C6H12/c1-6(2)4-3-5-6/h3-5H2,1-2H3 INChIKey=OFZYBEBWCZBCPM-UHFFFAOYSA-N

HF/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0802 0.4084 0.0000   0.3871 -0.1528 0.0000
C2 0.2959 -1.7666 0.0000   -1.6839 0.6107 0.0000
C3 -0.0802 -0.7189 1.0946   -0.7215 0.0513 1.0946
C4 -0.0802 -0.7189 -1.0946   -0.7215 0.0513 -1.0946
C5 1.2314 1.2188 0.0000   1.4216 0.9904 0.0000
C6 -1.2959 1.3488 0.0000   1.0919 -1.5187 0.0000
H7 1.3521 -2.0153 0.0000   -1.7372 1.6945 0.0000
H8 -0.2696 -2.6918 0.0000   -2.6962 0.2221 0.0000
H9 0.6184 -0.5930 1.9163   -0.4713 0.7156 1.9163
H10 0.6184 -0.5930 -1.9163   -0.4713 0.7156 -1.9163
H11 -1.0691 -0.8906 1.5102   -1.0694 -0.8902 1.5102
H12 -1.0691 -0.8906 -1.5102   -1.0694 -0.8902 -1.5102
H13 2.1022 0.5667 0.0000   0.9378 1.9649 0.0000
H14 -2.2271 0.7866 0.0000   0.3705 -2.3327 0.0000
H15 1.2924 1.8555 -0.8809   2.0587 0.9352 -0.8809
H16 1.2924 1.8555 0.8809   2.0587 0.9352 0.8809
H17 -1.2929 1.9901 0.8802   1.7232 -1.6318 0.8802
H18 -1.2929 1.9901 -0.8802   1.7232 -1.6318 -0.8802
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.2073 1.5713 1.5713 1.5417 1.5370 2.8152 3.1060 2.2723 2.2723 2.2239 2.2239 2.1881 2.1800 2.1803 2.1803 2.1789 2.1789
C2 2.2073 1.5612 1.5612 3.1286 3.4985 1.0851 1.0843 2.2702 2.2702 2.2161 2.2161 2.9508 3.5895 3.8586 3.8586 4.1728 4.1728
C3 1.5713 1.5612 2.1892 2.5832 2.6365 2.2204 2.2642 1.0859 3.0935 1.0864 2.7915 2.7592 2.8415 3.5233 2.9252 2.9758 3.5650
C4 1.5713 1.5612 2.1892 2.5832 2.6365 2.2204 2.2642 3.0935 1.0859 2.7915 1.0864 2.7592 2.8415 2.9252 3.5233 3.5650 2.9758
C5 1.5417 3.1286 2.5832 2.5832 2.5306 3.2364 4.1888 2.7076 2.7076 3.4673 3.4673 1.0879 3.4854 1.0885 1.0885 2.7824 2.7824
C6 1.5370 3.4985 2.6365 2.6365 2.5306 4.2812 4.1689 3.3328 3.3328 2.7105 2.7105 3.4869 1.0877 2.7806 2.7806 1.0891 1.0891
H7 2.8152 1.0851 2.2204 2.2204 3.2364 4.2812 1.7571 2.4967 2.4967 3.0672 3.0672 2.6887 4.5454 3.9701 3.9701 4.8799 4.8799
H8 3.1060 1.0843 2.2642 2.2642 4.1888 4.1689 1.7571 2.9776 2.9776 2.4828 2.4828 4.0303 3.9914 4.8881 4.8881 4.8726 4.8726
H9 2.2723 2.2702 1.0859 3.0935 2.7076 3.3328 2.4967 2.9776 3.8327 1.7610 3.8311 2.6868 3.6977 3.7781 2.7425 3.3763 4.2599
H10 2.2723 2.2702 3.0935 1.0859 2.7076 3.3328 2.4967 2.9776 3.8327 3.8311 1.7610 2.6868 3.6977 2.7425 3.7781 4.2599 3.3763
H11 2.2239 2.2161 1.0864 2.7915 3.4673 2.7105 3.0672 2.4828 1.7610 3.8311 3.0204 3.8028 2.5366 4.3398 3.6760 2.9572 3.7500
H12 2.2239 2.2161 2.7915 1.0864 3.4673 2.7105 3.0672 2.4828 3.8311 1.7610 3.0204 3.8028 2.5366 3.6760 4.3398 3.7500 2.9572
H13 2.1881 2.9508 2.7592 2.7592 1.0879 3.4869 2.6887 4.0303 2.6868 2.6868 3.8028 3.8028 4.3348 1.7586 1.7586 3.7852 3.7852
H14 2.1800 3.5895 2.8415 2.8415 3.4854 1.0877 4.5454 3.9914 3.6977 3.6977 2.5366 2.5366 4.3348 3.7822 3.7822 1.7595 1.7595
H15 2.1803 3.8586 3.5233 2.9252 1.0885 2.7806 3.9701 4.8881 3.7781 2.7425 4.3398 3.6760 1.7586 3.7822 1.7617 3.1310 2.5888
H16 2.1803 3.8586 2.9252 3.5233 1.0885 2.7806 3.9701 4.8881 2.7425 3.7781 3.6760 4.3398 1.7586 3.7822 1.7617 2.5888 3.1310
H17 2.1789 4.1728 2.9758 3.5650 2.7824 1.0891 4.8799 4.8726 3.3763 4.2599 2.9572 3.7500 3.7852 1.7595 3.1310 2.5888 1.7605
H18 2.1789 4.1728 3.5650 2.9758 2.7824 1.0891 4.8799 4.8726 4.2599 3.3763 3.7500 2.9572 3.7852 1.7595 2.5888 3.1310 1.7605
Maximum atom distance is 4.8881Å between atoms H8 and H15.
picture of 1,1-dimethylcyclobutane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C2 89.603 C1 C4 C2 89.603
C3 C1 C4 88.315 C3 C1 C5 112.156
C3 C1 C6 116.036 C3 C2 C4 89.034
C4 C1 C5 112.156 C4 C1 C6 116.036
C5 C1 C6 110.565
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 116.362 C1 C3 H11 112.327
C1 C4 H10 116.362 C1 C4 H12 112.327
C1 C5 H13 111.455 C1 C5 H15 110.799
C1 C5 H16 110.799 C1 C6 H14 111.159
C1 C6 H17 110.985 C1 C6 H18 110.985
C2 C3 H9 116.963 C2 C3 H11 112.421
C2 C4 H10 116.963 C2 C4 H12 112.421
C3 C2 H7 112.845 C3 C2 H8 116.553
C4 C2 H7 112.845 C4 C2 H8 116.553
H7 C2 H8 108.187 H9 C3 H11 108.327
H10 C4 H12 108.327 H13 C5 H15 107.804
H13 C5 H16 107.804 H14 C6 H17 107.859
H14 C6 H18 107.859 H15 C5 H16 108.038
H17 C6 H18 107.846

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