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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

QCISD/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3242 0.1821   0.0000 -1.3242 -0.1821
C2 -1.1468 -0.6621 0.1821   -1.1468 0.6621 -0.1821
C3 1.1468 -0.6621 0.1821   1.1468 0.6621 -0.1821
O4 -1.1655 0.6729 -0.2688   -1.1655 -0.6729 0.2688
O5 1.1655 0.6729 -0.2688   1.1655 -0.6729 0.2688
O6 0.0000 -1.3458 -0.2688   -0.0000 1.3458 0.2688
H7 0.0000 2.3386 -0.2391   0.0000 -2.3386 0.2391
H8 0.0000 1.3627 1.2968   0.0000 -1.3627 -1.2968
H9 -2.0253 -1.1693 -0.2391   -2.0253 1.1693 0.2391
H10 -1.1801 -0.6813 1.2968   -1.1801 0.6813 -1.2968
H11 2.0253 -1.1693 -0.2391   2.0253 1.1693 0.2391
H12 1.1801 -0.6813 1.2968   1.1801 0.6813 -1.2968
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2936 2.2936 1.4092 1.4092 2.7078 1.0984 1.1153 3.2398 2.5802 3.2398 2.5802
C2 2.2936 2.2936 1.4092 2.7078 1.4092 3.2398 2.5802 1.0984 1.1153 3.2398 2.5802
C3 2.2936 2.2936 2.7078 1.4092 1.4092 3.2398 2.5802 3.2398 2.5802 1.0984 1.1153
O4 1.4092 1.4092 2.7078 2.3310 2.3310 2.0332 2.0701 2.0332 2.0701 3.6845 3.1284
O5 1.4092 2.7078 1.4092 2.3310 2.3310 2.0332 2.0701 3.6845 3.1284 2.0332 2.0701
O6 2.7078 1.4092 1.4092 2.3310 2.3310 3.6845 3.1284 2.0332 2.0701 2.0332 2.0701
H7 1.0984 3.2398 3.2398 2.0332 2.0332 3.6845 1.8197 4.0505 3.5877 4.0505 3.5877
H8 1.1153 2.5802 2.5802 2.0701 2.0701 3.1284 1.8197 3.5877 2.3602 3.5877 2.3602
H9 3.2398 1.0984 3.2398 2.0332 3.6845 2.0332 4.0505 3.5877 1.8197 4.0505 3.5877
H10 2.5802 1.1153 2.5802 2.0701 3.1284 2.0701 3.5877 2.3602 1.8197 3.5877 2.3602
H11 3.2398 3.2398 1.0984 3.6845 2.0332 2.0332 4.0505 3.5877 4.0505 3.5877 1.8197
H12 2.5802 2.5802 1.1153 3.1284 2.0701 2.0701 3.5877 2.3602 3.5877 2.3602 1.8197
Maximum atom distance is 4.0505Å 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 108.932 C1 O5 C3 108.932
C2 O6 C3 108.932 O4 C1 O5 111.595
O4 C2 O6 111.595 O5 C3 O6 111.595
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.706 O4 C1 H8 109.617
O4 C2 H9 107.706 O4 C2 H10 109.617
O5 C1 H7 107.706 O5 C1 H8 109.617
O5 C3 H11 107.706 O5 C3 H12 109.617
O6 C2 H9 107.706 O6 C2 H10 109.617
O6 C3 H11 107.706 O6 C3 H12 109.617
H7 C1 H8 110.571 H9 C2 H10 110.571
H11 C3 H12 110.571

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