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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

PBEPBE/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2788 -0.1530 -0.0001   -2.2801 0.1311 -0.0000
H2 -2.7070 -1.1634 -0.0002   -2.7181 1.1373 -0.0001
H3 -2.9498 0.7145 -0.0001   -2.9428 -0.7428 0.0000
O4 0.0384 -0.9808 0.0000   0.0290 0.9811 0.0000
C5 1.0590 0.0005 0.0000   1.0590 0.0096 -0.0000
O6 2.2427 -0.1847 0.0000   2.2408 0.2063 -0.0001
C7 0.0500 1.1547 0.0001   0.0611 -1.1542 0.0001
H8 0.0845 1.7910 -0.9054   0.1016 -1.7901 -0.9054
H9 0.0844 1.7907 0.9058   0.1017 -1.7898 0.9058
C10 -0.9571 0.0296 -0.0000   -0.9568 -0.0388 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 O4 C5 O6 C7 H8 H9 C10
C1 1.0974 1.0967 2.4606 3.3413 4.5215 2.6708 3.1912 3.1912 1.3342
H2 1.0974 1.8935 2.7515 3.9418 5.0455 3.6020 4.1642 4.1641 2.1179
H3 1.0967 1.8935 3.4356 4.0719 5.2698 3.0319 3.3444 3.3445 2.1071
O4 2.4606 2.7515 3.4356 1.4158 2.3436 2.1355 2.9163 2.9161 1.4184
C5 3.3413 3.9418 4.0719 1.4158 1.1981 1.5331 2.2305 2.2305 2.0163
O6 4.5215 5.0455 5.2698 2.3436 1.1981 2.5694 3.0628 3.0628 3.2069
C7 2.6708 3.6020 3.0319 2.1355 1.5331 2.5694 1.1072 1.1072 1.5100
H8 3.1912 4.1642 3.3444 2.9163 2.2305 3.0628 1.1072 1.8112 2.2376
H9 3.1912 4.1641 3.3445 2.9161 2.2305 3.0628 1.1072 1.8112 2.2376
C10 1.3342 2.1179 2.1071 1.4184 2.0163 3.2069 1.5100 2.2376 2.2376
Maximum atom distance is 5.2698Å 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 126.708 C1 C10 C7 139.698
O4 C5 O6 127.229 O4 C5 C7 92.713
O4 C10 C7 93.593 C5 O4 C10 90.700
C5 C7 C10 82.993 O6 C5 C7 140.057
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 119.307 H2 C1 C10 120.838
H3 C1 C10 119.856 C5 C7 H8 114.336
C5 C7 H9 114.330 H8 C7 H9 109.747
H8 C7 C10 116.673 H9 C7 C10 116.669

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