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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

B1B95/CEP-31G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3665 0.1883   1.3665 0.0000 -0.1883
C2 -1.1834 -0.6833 0.1883   -0.6833 1.1834 -0.1883
C3 1.1834 -0.6833 0.1883   -0.6833 -1.1834 -0.1883
O4 -1.1953 0.6901 -0.2732   0.6901 1.1953 0.2732
O5 1.1953 0.6901 -0.2732   0.6901 -1.1953 0.2732
O6 0.0000 -1.3802 -0.2732   -1.3802 -0.0000 0.2732
H7 0.0000 2.3691 -0.2441   2.3691 -0.0000 0.2441
H8 0.0000 1.3922 1.3002   1.3922 0.0000 -1.3002
H9 -2.0517 -1.1845 -0.2441   -1.1845 2.0517 0.2441
H10 -1.2057 -0.6961 1.3002   -0.6961 1.2057 -1.3002
H11 2.0517 -1.1845 -0.2441   -1.1845 -2.0517 0.2441
H12 1.2057 -0.6961 1.3002   -0.6961 -1.2057 -1.3002
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3669 2.3669 1.4489 1.4489 2.7853 1.0918 1.1122 3.3022 2.6352 3.3022 2.6352
C2 2.3669 2.3669 1.4489 2.7853 1.4489 3.3022 2.6352 1.0918 1.1122 3.3022 2.6352
C3 2.3669 2.3669 2.7853 1.4489 1.4489 3.3022 2.6352 3.3022 2.6352 1.0918 1.1122
O4 1.4489 1.4489 2.7853 2.3906 2.3906 2.0612 2.0970 2.0612 2.0970 3.7494 3.1878
O5 1.4489 2.7853 1.4489 2.3906 2.3906 2.0612 2.0970 3.7494 3.1878 2.0612 2.0970
O6 2.7853 1.4489 1.4489 2.3906 2.3906 3.7494 3.1878 2.0612 2.0970 2.0612 2.0970
H7 1.0918 3.3022 3.3022 2.0612 2.0612 3.7494 1.8273 4.1034 3.6378 4.1034 3.6378
H8 1.1122 2.6352 2.6352 2.0970 2.0970 3.1878 1.8273 3.6378 2.4113 3.6378 2.4113
H9 3.3022 1.0918 3.3022 2.0612 3.7494 2.0612 4.1034 3.6378 1.8273 4.1034 3.6378
H10 2.6352 1.1122 2.6352 2.0970 3.1878 2.0970 3.6378 2.4113 1.8273 3.6378 2.4113
H11 3.3022 3.3022 1.0918 3.7494 2.0612 2.0612 4.1034 3.6378 4.1034 3.6378 1.8273
H12 2.6352 2.6352 1.1122 3.1878 2.0970 2.0970 3.6378 2.4113 3.6378 2.4113 1.8273
Maximum atom distance is 4.1034Å 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 109.528 C1 O5 C3 109.528
C2 O6 C3 109.528 O4 C1 O5 111.171
O4 C2 O6 111.171 O5 C3 O6 111.171
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.608 O4 C1 H8 109.223
O4 C2 H9 107.608 O4 C2 H10 109.223
O5 C1 H7 107.608 O5 C1 H8 109.223
O5 C3 H11 107.608 O5 C3 H12 109.223
O6 C2 H9 107.608 O6 C2 H10 109.223
O6 C3 H11 107.608 O6 C3 H12 109.223
H7 C1 H8 112.011 H9 C2 H10 112.011
H11 C3 H12 112.011

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