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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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1122 0.6599 0.0000   0.5472 0.0000 0.3855
C2 0.1122 -0.4484 1.0800   -0.4530 1.0800 -0.0918
C3 0.1122 -0.4484 -1.0800   -0.4530 -1.0800 -0.0918
C4 0.6744 -1.4069 0.0000   -1.5602 0.0000 0.0027
O5 -0.8765 1.6638 0.0000   1.8791 0.0000 -0.0744
H6 1.0664 1.1931 0.0000   0.6175 0.0000 1.4763
H7 0.6826 -0.2837 1.9973   -0.5501 1.9973 0.4938
H8 -0.9158 -0.7191 1.3465   -0.2545 1.3465 -1.1363
H9 0.6826 -0.2837 -1.9973   -0.5501 -1.9973 0.4938
H10 -0.9158 -0.7191 -1.3465   -0.2545 -1.3465 -1.1363
H11 1.7672 -1.4163 0.0000   -2.0393 0.0000 0.9849
H12 0.3162 -2.4381 0.0000   -2.3365 0.0000 -0.7648
H13 -1.7381 1.2188 0.0000   1.8486 0.0000 -1.0437
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5475 1.5475 2.1419 1.4090 1.0931 2.2814 2.1844 2.2814 2.1844 2.6551 3.1047 1.9329
C2 1.5475 2.1600 1.5496 2.5701 2.1844 1.0926 1.0960 3.1340 2.6492 2.2005 2.2731 2.7147
C3 1.5475 2.1600 1.5496 2.5701 2.1844 3.1340 2.6492 1.0926 1.0960 2.2005 2.2731 2.7147
C4 2.1419 1.5496 1.5496 3.4401 2.6294 2.2914 2.1943 2.2914 2.1943 1.0929 1.0916 3.5657
O5 1.4090 2.5701 2.5701 3.4401 1.9991 3.1958 2.7373 3.1958 2.7373 4.0591 4.2717 0.9697
H6 1.0931 2.1844 2.1844 2.6294 1.9991 2.5135 3.0658 2.5135 3.0658 2.7018 3.7079 2.8046
H7 2.2814 1.0926 3.1340 2.2914 3.1958 2.5135 1.7799 3.9946 3.7317 2.5393 2.9605 3.4795
H8 2.1844 1.0960 2.6492 2.1943 2.7373 3.0658 1.7799 3.7317 2.6930 3.0819 2.5071 2.4989
H9 2.2814 3.1340 1.0926 2.2914 3.1958 2.5135 3.9946 3.7317 1.7799 2.5393 2.9605 3.4795
H10 2.1844 2.6492 1.0960 2.1943 2.7373 3.0658 3.7317 2.6930 1.7799 3.0819 2.5071 2.4989
H11 2.6551 2.2005 2.2005 1.0929 4.0591 2.7018 2.5393 3.0819 2.5393 3.0819 1.7747 4.3853
H12 3.1047 2.2731 2.2731 1.0916 4.2717 3.7079 2.9605 2.5071 2.9605 2.5071 1.7747 4.1944
H13 1.9329 2.7147 2.7147 3.5657 0.9697 2.8046 3.4795 2.4989 3.4795 2.4989 4.3853 4.1944
Maximum atom distance is 4.3853Å 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 87.512 C1 C3 C4 87.512
C2 C1 C3 88.520 C2 C1 O5 120.681
C2 C4 C3 88.368 C3 C1 O5 120.681
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 118.555 C1 C2 H8 110.279
C1 C3 H9 118.555 C1 C3 H10 110.279
C1 O5 H13 107.248 C2 C1 H6 110.448
C2 C4 H11 111.596 C2 C4 H12 117.727
C3 C1 H6 110.448 C3 C4 H11 111.596
C3 C4 H12 117.727 C4 C2 H7 119.270
C4 C2 H8 110.912 C4 C3 H9 119.270
C4 C3 H10 110.912 O5 C1 H6 105.368
H7 C2 H8 108.832 H9 C3 H10 108.832
H11 C4 H12 108.667

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