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Geometry for C6H12 ((1r,3r)-1,3-dimethylcyclobutane) 1A' CS

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

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2715 0.0956 1.0735   1.1055 -0.0632 0.0956
C2 0.2715 0.0956 -1.0735   -0.9425 0.5813 0.0956
C3 -0.6635 0.6910 0.0000   -0.1992 -0.6329 0.6910
C4 0.8681 -0.8417 0.0000   0.2606 0.8280 -0.8417
C5 -0.9158 2.1845 0.0000   -0.2749 -0.8736 2.1845
C6 0.2715 -2.2392 0.0000   0.0815 0.2590 -2.2392
H7 0.9981 0.8315 1.4176   1.6518 0.5265 0.8315
H8 -0.1872 -0.3693 1.9457   1.7998 -0.7626 -0.3693
H9 0.9981 0.8315 -1.4176   -1.0526 1.3776 0.8315
H10 -0.1872 -0.3693 -1.9457   -1.9121 0.4055 -0.3693
H11 -1.6157 0.1601 0.0000   -0.4850 -1.5412 0.1601
H12 1.9553 -0.9125 0.0000   0.5869 1.8651 -0.9125
H13 0.0255 2.7343 0.0000   0.0076 0.0243 2.7343
H14 -0.8178 -2.2051 0.0000   -0.2455 -0.7801 -2.2051
H15 -1.4805 2.4892 -0.8810   -1.2848 -1.1478 2.4892
H16 -1.4805 2.4892 0.8810   0.3960 -1.6767 2.4892
H17 0.5859 -2.7973 -0.8815   -0.6650 0.8235 -2.7973
H18 0.5859 -2.7973 0.8815   1.0167 0.2942 -2.7973
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.1470 1.5432 1.5449 2.6317 2.5697 1.0899 1.0895 2.6972 3.0890 2.1721 2.2368 2.8594 2.7626 3.5524 2.9726 3.5056 2.9162
C2 2.1470 1.5432 1.5449 2.6317 2.5697 2.6972 3.0890 1.0899 1.0895 2.1721 2.2368 2.8594 2.7626 2.9726 3.5524 2.9162 3.5056
C3 1.5432 1.5432 2.1668 1.5147 3.0758 2.1887 2.2664 2.1887 2.2664 1.0902 3.0707 2.1563 2.9002 2.1627 2.1627 3.8087 3.8087
C4 1.5449 1.5449 2.1668 3.5129 1.5194 2.1969 2.2633 2.1969 2.2633 2.6782 1.0895 3.6740 2.1682 4.1698 4.1698 2.1636 2.1636
C5 2.6317 2.6317 1.5147 3.5129 4.5803 2.7392 3.2922 2.7392 3.2922 2.1420 4.2231 1.0901 4.3907 1.0899 1.0899 5.2774 5.2774
C6 2.5697 2.5697 3.0758 1.5194 4.5803 3.4593 2.7373 3.4593 2.7373 3.0526 2.1436 4.9796 1.0899 5.1190 5.1190 1.0897 1.0897
H7 1.0899 2.6972 2.1887 2.1969 2.7392 3.4593 1.7679 2.8352 3.7627 3.0483 2.4428 2.5644 3.8116 3.7650 3.0297 4.3156 3.6913
H8 1.0895 3.0890 2.2664 2.2633 3.2922 2.7373 1.7679 3.7627 3.8913 2.4711 2.9446 3.6692 2.7484 4.2230 3.3132 3.8060 2.7614
H9 2.6972 1.0899 2.1887 2.1969 2.7392 3.4593 2.8352 3.7627 1.7679 3.0483 2.4428 2.5644 3.8116 3.0297 3.7650 3.6913 4.3156
H10 3.0890 1.0895 2.2664 2.2633 3.2922 2.7373 3.7627 3.8913 1.7679 2.4711 2.9446 3.6692 2.7484 3.3132 4.2230 2.7614 3.8060
H11 2.1721 2.1721 1.0902 2.6782 2.1420 3.0526 3.0483 2.4711 3.0483 2.4711 3.7286 3.0528 2.4961 2.4938 2.4938 3.7908 3.7908
H12 2.2368 2.2368 3.0707 1.0895 4.2231 2.1436 2.4428 2.9446 2.4428 2.9446 3.7286 4.1259 3.0596 4.9145 4.9145 2.4910 2.4910
H13 2.8594 2.8594 2.1563 3.6740 1.0901 4.9796 2.5644 3.6692 2.5644 3.6692 3.0528 4.1259 5.0108 1.7619 1.7619 5.6294 5.6294
H14 2.7626 2.7626 2.9002 2.1682 4.3907 1.0899 3.8116 2.7484 3.8116 2.7484 2.4961 3.0596 5.0108 4.8220 4.8220 1.7602 1.7602
H15 3.5524 2.9726 2.1627 4.1698 1.0899 5.1190 3.7650 4.2230 3.0297 3.3132 2.4938 4.9145 1.7619 4.8220 1.7621 5.6760 5.9434
H16 2.9726 3.5524 2.1627 4.1698 1.0899 5.1190 3.0297 3.3132 3.7650 4.2230 2.4938 4.9145 1.7619 4.8220 1.7621 5.9434 5.6760
H17 3.5056 2.9162 3.8087 2.1636 5.2774 1.0897 4.3156 3.8060 3.6913 2.7614 3.7908 2.4910 5.6294 1.7602 5.6760 5.9434 1.7630
H18 2.9162 3.5056 3.8087 2.1636 5.2774 1.0897 3.6913 2.7614 4.3156 3.8060 3.7908 2.4910 5.6294 1.7602 5.9434 5.6760 1.7630
Maximum atom distance is 5.9434Å between atoms H15 and H18.
picture of (1r,3r)-1,3-dimethylcyclobutane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C2 88.159 C1 C3 C5 118.779
C1 C4 C2 88.033 C1 C4 C6 113.978
C2 C3 C5 118.779 C2 C4 C6 113.978
C3 C1 C4 89.123 C3 C2 C4 89.123
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.957 C1 C4 H12 115.132
C2 C3 H11 109.957 C2 C4 H12 115.132
C3 C1 H7 111.283 C3 C1 H8 117.799
C3 C2 H9 111.283 C3 C2 H10 117.799
C3 C5 H13 110.699 C3 C5 H15 111.220
C3 C5 H16 111.220 C4 C1 H7 111.818
C4 C1 H8 117.385 C4 C2 H9 111.818
C4 C2 H10 117.385 C4 C6 H14 111.323
C4 C6 H17 110.968 C4 C6 H18 110.968
C5 C3 H11 109.553 C6 C4 H12 109.392
H7 C1 H8 108.421 H9 C2 H10 108.421
H13 C5 H15 107.842 H13 C5 H16 107.842
H14 C6 H17 107.718 H14 C6 H18 107.718
H15 C5 H16 107.869 H17 C6 H18 107.991

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