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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1108 0.6629 0.0000   0.5527 0.0000 0.3824
C2 0.1108 -0.4530 1.0848   -0.4571 1.0848 -0.0926
C3 0.1108 -0.4530 -1.0848   -0.4571 -1.0848 -0.0926
C4 0.6716 -1.4143 0.0000   -1.5656 0.0000 0.0057
O5 -0.8701 1.6794 0.0000   1.8900 0.0000 -0.0725
H6 1.0785 1.1946 0.0000   0.6219 0.0000 1.4844
H7 0.6840 -0.2904 2.0126   -0.5539 2.0126 0.4953
H8 -0.9277 -0.7247 1.3523   -0.2609 1.3523 -1.1480
H9 0.6840 -0.2904 -2.0126   -0.5539 -2.0126 0.4953
H10 -0.9277 -0.7247 -1.3523   -0.2609 -1.3523 -1.1480
H11 1.7744 -1.4261 0.0000   -2.0457 0.0000 0.9986
H12 0.3099 -2.4546 0.0000   -2.3531 0.0000 -0.7644
H13 -1.7380 1.2253 0.0000   1.8485 0.0000 -1.0511
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5563 1.5563 2.1516 1.4126 1.1042 2.2995 2.1984 2.2995 2.1984 2.6705 3.1239 1.9324
C2 1.5563 2.1695 1.5541 2.5858 2.1973 1.1027 1.1063 3.1541 2.6630 2.2116 2.2853 2.7224
C3 1.5563 2.1695 1.5541 2.5858 2.1973 3.1541 2.6630 1.1027 1.1063 2.2116 2.2853 2.7224
C4 2.1516 1.5541 1.5541 3.4566 2.6404 2.3051 2.2050 2.3051 2.2050 1.1029 1.1014 3.5739
O5 1.4126 2.5858 2.5858 3.4566 2.0081 3.2165 2.7590 3.2165 2.7590 4.0789 4.2992 0.9795
H6 1.1042 2.1973 2.1973 2.6404 2.0081 2.5321 3.0883 2.5321 3.0883 2.7115 3.7293 2.8167
H7 2.2995 1.1027 3.1541 2.3051 3.2165 2.5321 1.7951 4.0251 3.7561 2.5552 2.9790 3.4948
H8 2.1984 1.1063 2.6630 2.2050 2.7590 3.0883 1.7951 3.7561 2.7046 3.1020 2.5206 2.5075
H9 2.2995 3.1541 1.1027 2.3051 3.2165 2.5321 4.0251 3.7561 1.7951 2.5552 2.9790 3.4948
H10 2.1984 2.6630 1.1063 2.2050 2.7590 3.0883 3.7561 2.7046 1.7951 3.1020 2.5206 2.5075
H11 2.6705 2.2116 2.2116 1.1029 4.0789 2.7115 2.5552 3.1020 2.5552 3.1020 1.7896 4.4007
H12 3.1239 2.2853 2.2853 1.1014 4.2992 3.7293 2.9790 2.5206 2.9790 2.5206 1.7896 4.2114
H13 1.9324 2.7224 2.7224 3.5739 0.9795 2.8167 3.4948 2.5075 3.4948 2.5075 4.4007 4.2114
Maximum atom distance is 4.4007Å 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 87.536 C1 C3 C4 87.536
C2 C1 C3 88.375 C2 C1 O5 121.064
C2 C4 C3 88.534 C3 C1 O5 121.064
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 118.733 C1 C2 H8 110.161
C1 C3 H9 118.733 C1 C3 H10 110.161
C1 O5 H13 106.355 C2 C1 H6 110.198
C2 C4 H11 111.558 C2 C4 H12 117.758
C3 C1 H6 110.198 C3 C4 H11 111.558
C3 C4 H12 117.758 C4 C2 H7 119.403
C4 C2 H8 110.834 C4 C3 H9 119.403
C4 C3 H10 110.834 O5 C1 H6 105.196
H7 C2 H8 108.707 H9 C3 H10 108.707
H11 C4 H12 108.556

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