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Geometry for C4H8O (Cyclobutanol) 1A' C1

1910171554
InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2 INChIKey=KTHXBEHDVMTNOH-UHFFFAOYSA-N

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1121 0.6570 0.0000   0.0472 0.1017 0.6570
C2 0.1121 -0.4436 1.0737   1.0212 -0.3501 -0.4436
C3 0.1121 -0.4436 -1.0737   -0.9269 0.5535 -0.4436
C4 0.6746 -1.3972 0.0000   0.2838 0.6120 -1.3972
O5 -0.8770 1.6473 0.0000   -0.3690 -0.7956 1.6473
H6 1.0612 1.1891 0.0000   0.4465 0.9627 1.1891
H7 0.6808 -0.2782 1.9862   2.0883 -0.2182 -0.2782
H8 -0.9102 -0.7154 1.3412   0.8337 -1.3901 -0.7154
H9 0.6808 -0.2782 -1.9862   -1.5154 1.4533 -0.2782
H10 -0.9102 -0.7154 -1.3412   -1.5997 -0.2614 -0.7154
H11 1.7629 -1.4053 0.0000   0.7418 1.5992 -1.4053
H12 0.3201 -2.4247 0.0000   0.1347 0.2904 -2.4247
H13 -1.7349 1.2145 0.0000   -0.7300 -1.5738 1.2145
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5377 1.5377 2.1298 1.3997 1.0880 2.2678 2.1743 2.2678 2.1743 2.6416 3.0887 1.9293
C2 1.5377 2.1475 1.5422 2.5502 2.1724 1.0878 1.0912 3.1168 2.6365 2.1915 2.2629 2.7044
C3 1.5377 2.1475 1.5422 2.5502 2.1724 3.1168 2.6365 1.0878 1.0912 2.1915 2.2629 2.7044
C4 2.1298 1.5422 1.5422 3.4171 2.6150 2.2798 2.1853 2.2798 2.1853 1.0884 1.0869 3.5534
O5 1.3997 2.5502 2.5502 3.4171 1.9916 3.1748 2.7171 3.1748 2.7171 4.0358 4.2443 0.9608
H6 1.0880 2.1724 2.1724 2.6150 1.9916 2.4986 3.0517 2.4986 3.0517 2.6877 3.6890 2.7961
H7 2.2678 1.0878 3.1168 2.2798 3.1748 2.4986 1.7716 3.9725 3.7141 2.5272 2.9466 3.4653
H8 2.1743 1.0912 2.6365 2.1853 2.7171 3.0517 1.7716 3.7141 2.6825 3.0693 2.4968 2.4907
H9 2.2678 3.1168 1.0878 2.2798 3.1748 2.4986 3.9725 3.7141 1.7716 2.5272 2.9466 3.4653
H10 2.1743 2.6365 1.0912 2.1853 2.7171 3.0517 3.7141 2.6825 1.7716 3.0693 2.4968 2.4907
H11 2.6416 2.1915 2.1915 1.0884 4.0358 2.6877 2.5272 3.0693 2.5272 3.0693 1.7666 4.3701
H12 3.0887 2.2629 2.2629 1.0869 4.2443 3.6890 2.9466 2.4968 2.9466 2.4968 1.7666 4.1793
H13 1.9293 2.7044 2.7044 3.5534 0.9608 2.7961 3.4653 2.4907 3.4653 2.4907 4.3701 4.1793
Maximum atom distance is 4.3701Å between atoms H11 and H13.
picture of Cyclobutanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 87.500 C1 C3 C4 87.500
C2 C1 C3 88.582 C2 C1 O5 120.427
C2 C4 C3 88.250 C3 C1 O5 120.427
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 118.482 C1 C2 H8 110.455
C1 C3 H9 118.482 C1 C3 H10 110.455
C1 O5 H13 108.197 C2 C1 H6 110.491
C2 C4 H11 111.673 C2 C4 H12 117.745
C3 C1 H6 110.491 C3 C4 H11 111.673
C3 C4 H12 117.745 C4 C2 H7 119.171
C4 C2 H8 111.000 C4 C3 H9 119.171
C4 C3 H10 111.000 O5 C1 H6 105.689
H7 C2 H8 108.785 H9 C3 H10 108.785
H11 C4 H12 108.605

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