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Geometry for C5H8 (Cyclobutane, methylene-) 1A' CS

1910171554
InChI=1S/C5H8/c1-5-3-2-4-5/h1-4H2 INChIKey=QIRVGKYPAOQVNP-UHFFFAOYSA-N

B3LYP/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2189 -0.3949 1.0925   1.1111 0.0839 -0.3949
C2 0.2189 -0.3949 -1.0925   -1.0576 0.3506 -0.3949
C3 -0.0978 0.6148 0.0000   -0.0119 -0.0970 0.6148
C4 0.2189 -1.5043 0.0000   0.0267 0.2173 -1.5043
C5 -0.5867 1.8440 0.0000   -0.0716 -0.5823 1.8440
H6 -0.5050 -0.4878 1.9017   1.8259 -0.7333 -0.4878
H7 -0.5050 -0.4878 -1.9017   -1.9491 -0.2692 -0.4878
H8 1.2071 -0.2391 1.5298   1.6657 1.0114 -0.2391
H9 1.2071 -0.2391 -1.5298   -1.3711 1.3847 -0.2391
H10 -0.7989 2.3695 0.9231   0.8187 -0.9055 2.3695
H11 -0.7989 2.3695 -0.9231   -1.0137 -0.6803 2.3695
H12 1.0635 -2.1904 0.0000   0.1298 1.0555 -2.1904
H13 -0.7031 -2.0830 0.0000   -0.0858 -0.6978 -2.0830
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 2.1850 1.5210 1.5570 2.6183 1.0897 3.0819 1.0918 2.8066 2.9506 3.5693 2.2651 2.2121
C2 2.1850 1.5210 1.5570 2.6183 3.0819 1.0897 2.8066 1.0918 3.5693 2.9506 2.2651 2.2121
C3 1.5210 1.5210 2.1427 1.3229 2.2357 2.2357 2.1845 2.1845 2.1029 2.1029 3.0361 2.7649
C4 1.5570 1.5570 2.1427 3.4439 2.2746 2.2746 2.2175 2.2175 4.1102 4.1102 1.0882 1.0885
C5 2.6183 2.6183 1.3229 3.4439 3.0101 3.0101 3.1460 3.1460 1.0831 1.0831 4.3589 3.9288
H6 1.0897 3.0819 2.2357 2.2746 3.0101 3.8034 1.7696 3.8430 3.0345 4.0286 2.9960 2.4901
H7 3.0819 1.0897 2.2357 2.2746 3.0101 3.8034 3.8430 1.7696 4.0286 3.0345 2.9960 2.4901
H8 1.0918 2.8066 2.1845 2.2175 3.1460 1.7696 3.8430 3.0596 3.3461 4.1043 2.4837 3.0641
H9 2.8066 1.0918 2.1845 2.2175 3.1460 3.8430 1.7696 3.0596 4.1043 3.3461 2.4837 3.0641
H10 2.9506 3.5693 2.1029 4.1102 1.0831 3.0345 4.0286 3.3461 4.1043 1.8461 5.0113 4.5482
H11 3.5693 2.9506 2.1029 4.1102 1.0831 4.0286 3.0345 4.1043 3.3461 1.8461 5.0113 4.5482
H12 2.2651 2.2651 3.0361 1.0882 4.3589 2.9960 2.9960 2.4837 2.4837 5.0113 5.0113 1.7698
H13 2.2121 2.2121 2.7649 1.0885 3.9288 2.4901 2.4901 3.0641 3.0641 4.5482 4.5482 1.7698
Maximum atom distance is 5.0113Å between atoms H10 and H12.
picture of Cyclobutane, methylene-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C2 91.826 C1 C3 C5 133.933
C1 C4 C2 89.121 C2 C3 C5 133.933
C3 C1 C4 88.225 C3 C2 C4 88.225
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H12 116.697 C1 C4 H13 112.260
C2 C4 H12 116.697 C2 C4 H13 112.260
C3 C1 H6 116.850 C3 C1 H8 112.420
C3 C2 H7 116.850 C3 C2 H9 112.420
C3 C5 H10 121.544 C3 C5 H11 121.544
C4 C1 H6 117.407 C4 C1 H8 112.502
C4 C2 H7 117.407 C4 C2 H9 112.502
H6 C1 H8 108.422 H7 C2 H9 108.422
H10 C5 H11 116.912 H12 C4 H13 108.792

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