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Geometry for C4H4O2 (2-Oxetanone, 4-methylene-) 1A C1

1910171554
InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2 INChIKey=WASQWSOJHCZDFK-UHFFFAOYSA-N

B3PW91/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2850 -0.1404 -0.0003   -2.2862 0.1184 -0.0003
H2 -2.7216 -1.1316 -0.0004   -2.7323 1.1054 -0.0004
H3 -2.9462 0.7174 -0.0005   -2.9392 -0.7457 -0.0006
O4 0.0445 -1.0077 0.0005   0.0348 1.0081 0.0005
C5 1.0767 0.0097 -0.0001   1.0767 0.0006 -0.0000
O6 2.2635 -0.1610 -0.0004   2.2619 0.1828 -0.0004
C7 0.0350 1.1487 0.0002   0.0461 -1.1483 0.0002
H8 0.0573 1.7651 -0.9025   0.0743 -1.7644 -0.9025
H9 0.0573 1.7642 0.9036   0.0743 -1.7636 0.9036
C10 -0.9785 0.0211 -0.0000   -0.9783 -0.0305 -0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 O4 C5 O6 C7 H8 H9 C10
C1 1.0831 1.0831 2.4857 3.3650 4.5486 2.6541 3.1514 3.1514 1.3164
H2 1.0831 1.8626 2.7688 3.9660 5.0787 3.5775 4.1142 4.1140 2.0897
H3 1.0831 1.8626 3.4526 4.0847 5.2833 3.0123 3.3065 3.3068 2.0873
O4 2.4857 2.7688 3.4526 1.4493 2.3750 2.1564 2.9161 2.9153 1.4509
C5 3.3650 3.9660 4.0847 1.4493 1.1991 1.5434 2.2214 2.2212 2.0552
O6 4.5486 5.0787 5.2833 2.3750 1.1991 2.5848 3.0644 3.0644 3.2471
C7 2.6541 3.5775 3.0123 2.1564 1.5434 2.5848 1.0933 1.0934 1.5161
H8 3.1514 4.1142 3.3065 2.9161 2.2214 3.0644 1.0933 1.8061 2.2201
H9 3.1514 4.1140 3.3068 2.9153 2.2212 3.0644 1.0934 1.8061 2.2199
C10 1.3164 2.0897 2.0873 1.4509 2.0552 3.2471 1.5161 2.2201 2.2199
Maximum atom distance is 5.2833Å between atoms H3 and O6.
picture of 2-Oxetanone, 4-methylene-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C10 O4 127.791 C1 C10 C7 139.002
O4 C5 O6 127.226 O4 C5 C7 92.143
O4 C10 C7 93.208 C5 O4 C10 90.251
C5 C7 C10 84.398 O6 C5 C7 140.631
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 118.602 H2 C1 C10 120.820
H3 C1 C10 120.578 C5 C7 H8 113.711
C5 C7 H9 113.692 H8 C7 H9 111.368
H8 C7 C10 115.644 H9 C7 C10 115.623

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