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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

TPSSh/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3289 0.1841   1.3289 0.0000 -0.1841
C2 -1.1509 -0.6644 0.1841   -0.6644 1.1509 -0.1841
C3 1.1509 -0.6644 0.1841   -0.6644 -1.1509 -0.1841
O4 -1.1664 0.6734 -0.2694   0.6734 1.1664 0.2694
O5 1.1664 0.6734 -0.2694   0.6734 -1.1664 0.2694
O6 0.0000 -1.3468 -0.2694   -1.3468 -0.0000 0.2694
H7 0.0000 2.3305 -0.2363   2.3305 -0.0000 0.2363
H8 0.0000 1.3539 1.2868   1.3539 0.0000 -1.2868
H9 -2.0183 -1.1653 -0.2363   -1.1653 2.0183 0.2363
H10 -1.1725 -0.6770 1.2868   -0.6770 1.1725 -1.2868
H11 2.0183 -1.1653 -0.2363   -1.1653 -2.0183 0.2363
H12 1.1725 -0.6770 1.2868   -0.6770 -1.1725 -1.2868
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3017 2.3017 1.4127 1.4127 2.7139 1.0862 1.1029 3.2359 2.5718 3.2359 2.5718
C2 2.3017 2.3017 1.4127 2.7139 1.4127 3.2359 2.5718 1.0863 1.1029 3.2359 2.5718
C3 2.3017 2.3017 2.7139 1.4127 1.4127 3.2359 2.5718 3.2359 2.5718 1.0863 1.1029
O4 1.4127 1.4127 2.7139 2.3328 2.3328 2.0267 2.0604 2.0267 2.0604 3.6775 3.1170
O5 1.4127 2.7139 1.4127 2.3328 2.3328 2.0267 2.0604 3.6775 3.1170 2.0267 2.0604
O6 2.7139 1.4127 1.4127 2.3328 2.3328 3.6775 3.1170 2.0267 2.0604 2.0267 2.0604
H7 1.0862 3.2359 3.2359 2.0267 2.0267 3.6775 1.8092 4.0365 3.5692 4.0365 3.5692
H8 1.1029 2.5718 2.5718 2.0604 2.0604 3.1170 1.8092 3.5692 2.3451 3.5692 2.3451
H9 3.2359 1.0863 3.2359 2.0267 3.6775 2.0267 4.0365 3.5692 1.8092 4.0365 3.5692
H10 2.5718 1.1029 2.5718 2.0604 3.1170 2.0604 3.5692 2.3451 1.8092 3.5692 2.3451
H11 3.2359 3.2359 1.0863 3.6775 2.0267 2.0267 4.0365 3.5692 4.0365 3.5692 1.8092
H12 2.5718 2.5718 1.1029 3.1170 2.0604 2.0604 3.5692 2.3451 3.5692 2.3451 1.8092
Maximum atom distance is 4.0365Å 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 109.102 C1 O5 C3 109.102
C2 O6 C3 109.101 O4 C1 O5 111.305
O4 C2 O6 111.305 O5 C3 O6 111.305
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.673 O4 C1 H8 109.359
O4 C2 H9 107.673 O4 C2 H10 109.359
O5 C1 H7 107.673 O5 C1 H8 109.359
O5 C3 H11 107.673 O5 C3 H12 109.359
O6 C2 H9 107.673 O6 C2 H10 109.359
O6 C3 H11 107.673 O6 C3 H12 109.359
H7 C1 H8 111.468 H9 C2 H10 111.468
H11 C3 H12 111.468

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