return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H4O2 (1,3-dioxetane) 1Ag D2H

1910171554
InChI=1S/C2H4O2/c1-3-2-4-1/h1-2H2 INChIKey=GFAJOMHUNNCCJQ-UHFFFAOYSA-N

G3B3
This model chemistry uses a geometry from B3LYP/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9815 0.0000 0.0000   0.0000 -0.9815 0.0000
C2 0.9815 0.0000 0.0000   0.0000 0.9815 0.0000
O3 0.0000 1.0379 0.0000   1.0379 0.0000 0.0000
O4 0.0000 -1.0379 0.0000   -1.0379 0.0000 0.0000
H5 -1.6082 0.0000 0.9044   0.0000 -1.6082 0.9044
H6 1.6082 0.0000 0.9044   0.0000 1.6082 0.9044
H7 -1.6082 0.0000 -0.9044   0.0000 -1.6082 -0.9044
H8 1.6082 0.0000 -0.9044   0.0000 1.6082 -0.9044
Atom - Atom Distances (Å)
  C1 C2 O3 O4 H5 H6 H7 H8
C1 1.9629 1.4285 1.4285 1.1003 2.7431 1.1003 2.7431
C2 1.9629 1.4285 1.4285 2.7431 1.1003 2.7431 1.1003
O3 1.4285 1.4285 2.0759 2.1170 2.1170 2.1170 2.1170
O4 1.4285 1.4285 2.0759 2.1170 2.1170 2.1170 2.1170
H5 1.1003 2.7431 2.1170 2.1170 3.2165 1.8087 3.6901
H6 2.7431 1.1003 2.1170 2.1170 3.2165 3.6901 1.8087
H7 1.1003 2.7431 2.1170 2.1170 1.8087 3.6901 3.2165
H8 2.7431 1.1003 2.1170 2.1170 3.6901 1.8087 3.2165
Maximum atom distance is 3.6901Å between atoms H5 and H8.
picture of 1,3-dioxetane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 C2 86.802 C1 O4 C2 86.802
O3 C1 O4 93.198 O3 C2 O4 93.198
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C1 H5 113.053 O3 C1 H7 113.053
O3 C2 H6 113.053 O3 C2 H8 113.053
O4 C1 H5 113.053 O4 C1 H7 113.053
O4 C2 H6 113.053 O4 C2 H8 113.053
H5 C1 H7 110.514 H6 C2 H8 110.514

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