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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

BLYP/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2927 -0.1539 -0.0005   -2.2939 0.1342 -0.0006
H2 -2.7216 -1.1612 -0.0007   -2.7315 1.1378 -0.0007
H3 -2.9697 0.7059 -0.0007   -2.9635 -0.7314 -0.0008
O4 0.0369 -0.9864 0.0009   0.0284 0.9866 0.0010
C5 1.0705 0.0004 -0.0003   1.0704 0.0088 -0.0002
O6 2.2569 -0.1867 -0.0006   2.2552 0.2061 -0.0006
C7 0.0529 1.1594 0.0005   0.0629 -1.1589 0.0004
H8 0.0900 1.7934 -0.9023   0.1054 -1.7926 -0.9024
H9 0.0900 1.7925 0.9040   0.1054 -1.7917 0.9039
C10 -0.9705 0.0364 -0.0001   -0.9702 -0.0447 -0.0001
Atom - Atom Distances (Å)
  C1 H2 H3 O4 C5 O6 C7 H8 H9 C10
C1 1.0949 1.0944 2.4739 3.3667 4.5497 2.6882 3.2066 3.2068 1.3358
H2 1.0949 1.8836 2.7640 3.9660 5.0730 3.6171 4.1770 4.1770 2.1214
H3 1.0944 1.8836 3.4501 4.1013 5.3023 3.0564 3.3700 3.3706 2.1083
O4 2.4739 2.7640 3.4501 1.4290 2.3596 2.1458 2.9233 2.9224 1.4356
C5 3.3667 3.9660 4.1013 1.4290 1.2011 1.5423 2.2338 2.2339 2.0413
O6 4.5497 5.0730 5.3023 2.3596 1.2011 2.5826 3.0708 3.0710 3.2352
C7 2.6882 3.6171 3.0564 2.1458 1.5423 2.5826 1.1038 1.1038 1.5194
H8 3.2066 4.1770 3.3700 2.9233 2.2338 3.0708 1.1038 1.8062 2.2418
H9 3.2068 4.1770 3.3706 2.9224 2.2339 3.0710 1.1038 1.8062 2.2419
C10 1.3358 2.1214 2.1083 1.4356 2.0413 3.2352 1.5194 2.2418 2.2419
Maximum atom distance is 5.3023Å 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 126.380 C1 C10 C7 140.531
O4 C5 O6 127.366 O4 C5 C7 92.390
O4 C10 C7 93.088 C5 O4 C10 90.897
C5 C7 C10 83.625 O6 C5 C7 140.244
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 118.721 H2 C1 C10 121.251
H3 C1 C10 120.029 C5 C7 H8 114.148
C5 C7 H9 114.154 H8 C7 H9 109.809
H8 C7 C10 116.543 H9 C7 C10 116.542

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