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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

wB97X-D/STO-3G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3453 0.2047   0.8850 1.0132 0.2047
C2 -1.1650 -0.6726 0.2047   -1.3199 0.2599 0.2047
C3 1.1650 -0.6726 0.2047   0.4349 -1.2730 0.2047
O4 -1.2170 0.7027 -0.2968   -0.4543 1.3298 -0.2968
O5 1.2170 0.7027 -0.2968   1.3788 -0.2715 -0.2968
O6 0.0000 -1.4053 -0.2968   -0.9245 -1.0584 -0.2968
H7 0.0000 2.3868 -0.1817   1.5702 1.7976 -0.1817
H8 0.0000 1.3592 1.3279   0.8942 1.0237 1.3279
H9 -2.0670 -1.1934 -0.1817   -2.3419 0.4611 -0.1817
H10 -1.1771 -0.6796 1.3279   -1.3336 0.2626 1.3279
H11 2.0670 -1.1934 -0.1817   0.7716 -2.2586 -0.1817
H12 1.1771 -0.6796 1.3279   0.4394 -1.2862 1.3279
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3301 2.3301 1.4648 1.4648 2.7959 1.1109 1.1233 3.2965 2.5976 3.2965 2.5976
C2 2.3301 2.3301 1.4648 2.7959 1.4648 3.2965 2.5976 1.1109 1.1233 3.2965 2.5976
C3 2.3301 2.3301 2.7959 1.4648 1.4648 3.2965 2.5976 3.2965 2.5976 1.1109 1.1233
O4 1.4648 1.4648 2.7959 2.4341 2.4341 2.0811 2.1335 2.0811 2.1335 3.7939 3.2066
O5 1.4648 2.7959 1.4648 2.4341 2.4341 2.0811 2.1335 3.7939 3.2066 2.0811 2.1335
O6 2.7959 1.4648 1.4648 2.4341 2.4341 3.7939 3.2066 2.0811 2.1335 2.0811 2.1335
H7 1.1109 3.2965 3.2965 2.0811 2.0811 3.7939 1.8262 4.1341 3.6149 4.1341 3.6149
H8 1.1233 2.5976 2.5976 2.1335 2.1335 3.2066 1.8262 3.6149 2.3542 3.6149 2.3542
H9 3.2965 1.1109 3.2965 2.0811 3.7939 2.0811 4.1341 3.6149 1.8262 4.1341 3.6149
H10 2.5976 1.1233 2.5976 2.1335 3.2066 2.1335 3.6149 2.3542 1.8262 3.6149 2.3542
H11 3.2965 3.2965 1.1109 3.7939 2.0811 2.0811 4.1341 3.6149 4.1341 3.6149 1.8262
H12 2.5976 2.5976 1.1233 3.2066 2.1335 2.1335 3.6149 2.3542 3.6149 2.3542 1.8262
Maximum atom distance is 4.1341Å 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 105.379 C1 O5 C3 105.379
C2 O6 C3 105.379 O4 C1 O5 112.375
O4 C2 O6 112.375 O5 C3 O6 112.375
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 106.991 O4 C1 H8 110.351
O4 C2 H9 106.991 O4 C2 H10 110.352
O5 C1 H7 106.991 O5 C1 H8 110.351
O5 C3 H11 106.991 O5 C3 H12 110.352
O6 C2 H9 106.991 O6 C2 H10 110.351
O6 C3 H11 106.991 O6 C3 H12 110.351
H7 C1 H8 109.644 H9 C2 H10 109.644
H11 C3 H12 109.644

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