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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/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4561 0.0510   1.4561 0.0000 -0.0510
C2 -1.2610 -0.7280 0.0510   -0.7280 1.2610 -0.0510
C3 1.2610 -0.7280 0.0510   -0.7280 -1.2610 -0.0510
O4 -1.2609 0.7280 -0.0581   0.7280 1.2609 0.0581
O5 1.2609 0.7280 -0.0581   0.7280 -1.2609 0.0581
O6 0.0000 -1.4560 -0.0581   -1.4560 -0.0000 0.0581
H7 0.0000 2.0871 -0.7925   2.0871 -0.0000 0.7925
H8 0.0000 2.0138 0.9514   2.0138 0.0000 -0.9514
H9 -1.8075 -1.0435 -0.7925   -1.0435 1.8075 0.7925
H10 -1.7440 -1.0069 0.9514   -1.0069 1.7440 -0.9514
H11 1.8075 -1.0435 -0.7925   -1.0435 -1.8075 0.7925
H12 1.7440 -1.0069 0.9514   -1.0069 -1.7440 -0.9514
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.5220 2.5220 1.4601 1.4601 2.9141 1.0534 1.0591 3.1979 3.1493 3.1979 3.1493
C2 2.5220 2.5220 1.4601 2.9141 1.4601 3.1979 3.1493 1.0534 1.0591 3.1979 3.1493
C3 2.5220 2.5220 2.9141 1.4601 1.4601 3.1979 3.1493 3.1979 3.1493 1.0534 1.0591
O4 1.4601 1.4601 2.9141 2.5218 2.5218 1.9941 2.0645 1.9941 2.0645 3.6184 3.6136
O5 1.4601 2.9141 1.4601 2.5218 2.5218 1.9941 2.0645 3.6184 3.6136 1.9941 2.0645
O6 2.9141 1.4601 1.4601 2.5218 2.5218 3.6184 3.6136 1.9941 2.0645 1.9941 2.0645
H7 1.0534 3.1979 3.1979 1.9941 1.9941 3.6184 1.7454 3.6149 3.9567 3.6149 3.9567
H8 1.0591 3.1493 3.1493 2.0645 2.0645 3.6136 1.7454 3.9567 3.4880 3.9567 3.4880
H9 3.1979 1.0534 3.1979 1.9941 3.6184 1.9941 3.6149 3.9567 1.7454 3.6149 3.9567
H10 3.1493 1.0591 3.1493 2.0645 3.6136 2.0645 3.9567 3.4880 1.7454 3.9567 3.4880
H11 3.1979 3.1979 1.0534 3.6184 1.9941 1.9941 3.6149 3.9567 3.6149 3.9567 1.7454
H12 3.1493 3.1493 1.0591 3.6136 2.0645 2.0645 3.9567 3.4880 3.9567 3.4880 1.7454
Maximum atom distance is 3.9567Å between atoms H7 and H10.
picture of 1,3,5-Trioxane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 119.454 C1 O5 C3 119.454
C2 O6 C3 119.454 O4 C1 O5 119.439
O4 C2 O6 119.439 O5 C3 O6 119.439
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 103.816 O4 C1 H8 109.036
O4 C2 H9 103.816 O4 C2 H10 109.036
O5 C1 H7 103.816 O5 C1 H8 109.036
O5 C3 H11 103.816 O5 C3 H12 109.036
O6 C2 H9 103.816 O6 C2 H10 109.036
O6 C3 H11 103.816 O6 C3 H12 109.036
H7 C1 H8 111.428 H9 C2 H10 111.428
H11 C3 H12 111.428

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