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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

mPW1PW91/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3198 0.1788   1.3198 -0.0000 -0.1788
C2 -1.1430 -0.6599 0.1788   -0.6599 1.1430 -0.1788
C3 1.1430 -0.6599 0.1788   -0.6599 -1.1430 -0.1788
O4 -1.1599 0.6697 -0.2638   0.6697 1.1599 0.2638
O5 1.1599 0.6697 -0.2638   0.6697 -1.1599 0.2638
O6 0.0000 -1.3394 -0.2638   -1.3394 0.0000 0.2638
H7 0.0000 2.3220 -0.2460   2.3220 0.0000 0.2460
H8 0.0000 1.3658 1.2837   1.3658 -0.0000 -1.2837
H9 -2.0109 -1.1610 -0.2460   -1.1610 2.0109 0.2460
H10 -1.1828 -0.6829 1.2837   -0.6829 1.1828 -1.2837
H11 2.0109 -1.1610 -0.2460   -1.1610 -2.0109 0.2460
H12 1.1828 -0.6829 1.2837   -0.6829 -1.1828 -1.2837
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2859 2.2859 1.4014 1.4014 2.6957 1.0886 1.1059 3.2216 2.5750 3.2216 2.5750
C2 2.2859 2.2859 1.4014 2.6957 1.4014 3.2216 2.5750 1.0886 1.1059 3.2216 2.5750
C3 2.2859 2.2859 2.6957 1.4014 1.4014 3.2216 2.5750 3.2216 2.5750 1.0886 1.1059
O4 1.4014 1.4014 2.6957 2.3198 2.3198 2.0189 2.0554 2.0189 2.0554 3.6614 3.1165
O5 1.4014 2.6957 1.4014 2.3198 2.3198 2.0189 2.0554 3.6614 3.1165 2.0189 2.0554
O6 2.6957 1.4014 1.4014 2.3198 2.3198 3.6614 3.1165 2.0189 2.0554 2.0189 2.0554
H7 1.0886 3.2216 3.2216 2.0189 2.0189 3.6614 1.8040 4.0219 3.5734 4.0219 3.5734
H8 1.1059 2.5750 2.5750 2.0554 2.0554 3.1165 1.8040 3.5734 2.3657 3.5734 2.3657
H9 3.2216 1.0886 3.2216 2.0189 3.6614 2.0189 4.0219 3.5734 1.8040 4.0219 3.5734
H10 2.5750 1.1059 2.5750 2.0554 3.1165 2.0554 3.5734 2.3657 1.8040 3.5734 2.3657
H11 3.2216 3.2216 1.0886 3.6614 2.0189 2.0189 4.0219 3.5734 4.0219 3.5734 1.8040
H12 2.5750 2.5750 1.1059 3.1165 2.0554 2.0554 3.5734 2.3657 3.5734 2.3657 1.8040
Maximum atom distance is 4.0219Å between atoms H9 and H11.
picture of 1,3,5-Trioxane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 109.293 C1 O5 C3 109.293
C2 O6 C3 109.293 O4 C1 O5 111.723
O4 C2 O6 111.723 O5 C3 O6 111.723
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.691 O4 C1 H8 109.563
O4 C2 H9 107.691 O4 C2 H10 109.563
O5 C1 H7 107.691 O5 C1 H8 109.563
O5 C3 H11 107.691 O5 C3 H12 109.563
O6 C2 H9 107.691 O6 C2 H10 109.563
O6 C3 H11 107.691 O6 C3 H12 109.563
H7 C1 H8 110.584 H9 C2 H10 110.584
H11 C3 H12 110.584

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