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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

CCSD(T)=FULL/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3239 0.1835   1.3049 -0.2235 0.1835
C2 -1.1466 -0.6620 0.1835   -0.8460 -1.0184 0.1835
C3 1.1466 -0.6620 0.1835   -0.4589 1.2419 0.1835
O4 -1.1682 0.6745 -0.2709   0.4676 -1.2653 -0.2709
O5 1.1682 0.6745 -0.2709   0.8620 1.0376 -0.2709
O6 0.0000 -1.3489 -0.2709   -1.3296 0.2277 -0.2709
H7 0.0000 2.3407 -0.2335   2.3071 -0.3951 -0.2335
H8 0.0000 1.3564 1.2994   1.3369 -0.2289 1.2994
H9 -2.0271 -1.1703 -0.2335   -1.4957 -1.8004 -0.2335
H10 -1.1746 -0.6782 1.2994   -0.8667 -1.0433 1.2994
H11 2.0271 -1.1703 -0.2335   -0.8114 2.1955 -0.2335
H12 1.1746 -0.6782 1.2994   -0.4702 1.2722 1.2994
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2931 2.2931 1.4117 1.4117 2.7112 1.0989 1.1164 3.2410 2.5756 3.2410 2.5756
C2 2.2931 2.2931 1.4117 2.7112 1.4117 3.2410 2.5756 1.0989 1.1164 3.2410 2.5756
C3 2.2931 2.2931 2.7112 1.4117 1.4117 3.2410 2.5756 3.2410 2.5756 1.0989 1.1164
O4 1.4117 1.4117 2.7112 2.3364 2.3364 2.0353 2.0726 2.0353 2.0726 3.6898 3.1280
O5 1.4117 2.7112 1.4117 2.3364 2.3364 2.0353 2.0726 3.6898 3.1280 2.0353 2.0726
O6 2.7112 1.4117 1.4117 2.3364 2.3364 3.6898 3.1280 2.0353 2.0726 2.0353 2.0726
H7 1.0989 3.2410 3.2410 2.0353 2.0353 3.6898 1.8217 4.0541 3.5837 4.0541 3.5837
H8 1.1164 2.5756 2.5756 2.0726 2.0726 3.1280 1.8217 3.5837 2.3493 3.5837 2.3493
H9 3.2410 1.0989 3.2410 2.0353 3.6898 2.0353 4.0541 3.5837 1.8217 4.0541 3.5837
H10 2.5756 1.1164 2.5756 2.0726 3.1280 2.0726 3.5837 2.3493 1.8217 3.5837 2.3493
H11 3.2410 3.2410 1.0989 3.6898 2.0353 2.0353 4.0541 3.5837 4.0541 3.5837 1.8217
H12 2.5756 2.5756 1.1164 3.1280 2.0726 2.0726 3.5837 2.3493 3.5837 2.3493 1.8217
Maximum atom distance is 4.0541Å 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 108.619 C1 O5 C3 108.619
C2 O6 C3 108.619 O4 C1 O5 111.684
O4 C2 O6 111.684 O5 C3 O6 111.684
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.671 O4 C1 H8 109.577
O4 C2 H9 107.671 O4 C2 H10 109.577
O5 C1 H7 107.671 O5 C1 H8 109.577
O5 C3 H11 107.671 O5 C3 H12 109.577
O6 C2 H9 107.671 O6 C2 H10 109.577
O6 C3 H11 107.671 O6 C3 H12 109.577
H7 C1 H8 110.635 H9 C2 H10 110.635
H11 C3 H12 110.635

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