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Geometry for C3H6O3 (1,3,5-Trioxane) 1A1 C1

1910171554
InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2 INChIKey=BGJSXRVXTHVRSN-UHFFFAOYSA-N

PBEPBE/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3257 0.1841   -0.0000 -1.3257 -0.1841
C2 -1.1481 -0.6628 0.1841   -1.1481 0.6628 -0.1841
C3 1.1481 -0.6628 0.1841   1.1481 0.6628 -0.1841
O4 -1.1723 0.6768 -0.2714   -1.1723 -0.6768 0.2714
O5 1.1723 0.6768 -0.2714   1.1723 -0.6768 0.2714
O6 0.0000 -1.3537 -0.2714   0.0000 1.3537 0.2714
H7 0.0000 2.3423 -0.2355   -0.0000 -2.3423 0.2355
H8 0.0000 1.3588 1.3019   -0.0000 -1.3588 -1.3019
H9 -2.0285 -1.1711 -0.2355   -2.0285 1.1711 0.2355
H10 -1.1767 -0.6794 1.3019   -1.1767 0.6794 -1.3019
H11 2.0285 -1.1711 -0.2355   2.0285 1.1711 0.2355
H12 1.1767 -0.6794 1.3019   1.1767 0.6794 -1.3019
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2961 2.2961 1.4152 1.4152 2.7178 1.0998 1.1183 3.2442 2.5796 3.2442 2.5796
C2 2.2961 2.2961 1.4152 2.7178 1.4152 3.2442 2.5796 1.0998 1.1183 3.2442 2.5796
C3 2.2961 2.2961 2.7178 1.4152 1.4152 3.2442 2.5796 3.2442 2.5796 1.0998 1.1183
O4 1.4152 1.4152 2.7178 2.3446 2.3446 2.0370 2.0772 2.0370 2.0772 3.6961 3.1357
O5 1.4152 2.7178 1.4152 2.3446 2.3446 2.0370 2.0772 3.6961 3.1357 2.0370 2.0772
O6 2.7178 1.4152 1.4152 2.3446 2.3446 3.6961 3.1357 2.0370 2.0772 2.0370 2.0772
H7 1.0998 3.2442 3.2442 2.0370 2.0370 3.6961 1.8251 4.0570 3.5887 4.0570 3.5887
H8 1.1183 2.5796 2.5796 2.0772 2.0772 3.1357 1.8251 3.5887 2.3535 3.5887 2.3535
H9 3.2442 1.0998 3.2442 2.0370 3.6961 2.0370 4.0570 3.5887 1.8251 4.0570 3.5887
H10 2.5796 1.1183 2.5796 2.0772 3.1357 2.0772 3.5887 2.3535 1.8251 3.5887 2.3535
H11 3.2442 3.2442 1.0998 3.6961 2.0370 2.0370 4.0570 3.5887 4.0570 3.5887 1.8251
H12 2.5796 2.5796 1.1183 3.1357 2.0772 2.0772 3.5887 2.3535 3.5887 2.3535 1.8251
Maximum atom distance is 4.0570Å between atoms H7 and H9.
picture of 1,3,5-Trioxane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 108.434 C1 O5 C3 108.434
C2 O6 C3 108.434 O4 C1 O5 111.864
O4 C2 O6 111.864 O5 C3 O6 111.864
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.516 O4 C1 H8 109.591
O4 C2 H9 107.516 O4 C2 H10 109.591
O5 C1 H7 107.516 O5 C1 H8 109.591
O5 C3 H11 107.516 O5 C3 H12 109.591
O6 C2 H9 107.516 O6 C2 H10 109.591
O6 C3 H11 107.516 O6 C3 H12 109.591
H7 C1 H8 110.733 H9 C2 H10 110.733
H11 C3 H12 110.733

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