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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

M06-2X/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3239 0.1783   1.2849 -0.3191 0.1783
C2 -1.1465 -0.6620 0.1783   -0.9188 -0.9532 0.1783
C3 1.1465 -0.6620 0.1783   -0.3661 1.2723 0.1783
O4 -1.1577 0.6684 -0.2624   0.3697 -1.2846 -0.2624
O5 1.1577 0.6684 -0.2624   0.9277 0.9625 -0.2624
O6 0.0000 -1.3368 -0.2624   -1.2974 0.3222 -0.2624
H7 0.0000 2.3214 -0.2511   2.2530 -0.5595 -0.2511
H8 0.0000 1.3682 1.2806   1.3278 -0.3297 1.2806
H9 -2.0104 -1.1607 -0.2511   -1.6110 -1.6714 -0.2511
H10 -1.1849 -0.6841 1.2806   -0.9495 -0.9851 1.2806
H11 2.0104 -1.1607 -0.2511   -0.6420 2.2309 -0.2511
H12 1.1849 -0.6841 1.2806   -0.3784 1.3148 1.2806
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2931 2.2931 1.4015 1.4015 2.6969 1.0860 1.1031 3.2248 2.5789 3.2248 2.5789
C2 2.2931 2.2931 1.4015 2.6969 1.4015 3.2248 2.5789 1.0860 1.1031 3.2248 2.5789
C3 2.2931 2.2931 2.6969 1.4015 1.4015 3.2248 2.5789 3.2248 2.5789 1.0860 1.1031
O4 1.4015 1.4015 2.6969 2.3154 2.3154 2.0181 2.0520 2.0181 2.0520 3.6582 3.1141
O5 1.4015 2.6969 1.4015 2.3154 2.3154 2.0181 2.0520 3.6582 3.1141 2.0181 2.0520
O6 2.6969 1.4015 1.4015 2.3154 2.3154 3.6582 3.1141 2.0181 2.0520 2.0181 2.0520
H7 1.0860 3.2248 3.2248 2.0181 2.0181 3.6582 1.8041 4.0208 3.5753 4.0208 3.5753
H8 1.1031 2.5789 2.5789 2.0520 2.0520 3.1141 1.8041 3.5753 2.3697 3.5753 2.3697
H9 3.2248 1.0860 3.2248 2.0181 3.6582 2.0181 4.0208 3.5753 1.8041 4.0208 3.5753
H10 2.5789 1.1031 2.5789 2.0520 3.1141 2.0520 3.5753 2.3697 1.8041 3.5753 2.3697
H11 3.2248 3.2248 1.0860 3.6582 2.0181 2.0181 4.0208 3.5753 4.0208 3.5753 1.8041
H12 2.5789 2.5789 1.1031 3.1141 2.0520 2.0520 3.5753 2.3697 3.5753 2.3697 1.8041
Maximum atom distance is 4.0208Å 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 109.787 C1 O5 C3 109.787
C2 O6 C3 109.787 O4 C1 O5 111.388
O4 C2 O6 111.388 O5 C3 O6 111.388
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.773 O4 C1 H8 109.450
O4 C2 H9 107.773 O4 C2 H10 109.450
O5 C1 H7 107.773 O5 C1 H8 109.450
O5 C3 H11 107.773 O5 C3 H12 109.450
O6 C2 H9 107.773 O6 C2 H10 109.450
O6 C3 H11 107.773 O6 C3 H12 109.450
H7 C1 H8 110.994 H9 C2 H10 110.994
H11 C3 H12 110.994

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