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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

MP2=FULL/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3298 0.1869   1.3176 -0.1795 0.1869
C2 -1.1516 -0.6649 0.1869   -0.8142 -1.0514 0.1869
C3 1.1516 -0.6649 0.1869   -0.5034 1.2308 0.1869
O4 -1.1718 0.6765 -0.2734   0.5122 -1.2524 -0.2734
O5 1.1718 0.6765 -0.2734   0.8285 1.0698 -0.2734
O6 0.0000 -1.3531 -0.2734   -1.3407 0.1826 -0.2734
H7 0.0000 2.3411 -0.2306   2.3196 -0.3159 -0.2306
H8 0.0000 1.3465 1.2966   1.3342 -0.1817 1.2966
H9 -2.0274 -1.1705 -0.2306   -1.4334 -1.8509 -0.2306
H10 -1.1661 -0.6733 1.2966   -0.8245 -1.0646 1.2966
H11 2.0274 -1.1705 -0.2306   -0.8862 2.1668 -0.2306
H12 1.1661 -0.6733 1.2966   -0.5097 1.2463 1.2966
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3032 2.3032 1.4184 1.4184 2.7221 1.0941 1.1099 3.2460 2.5697 3.2460 2.5697
C2 2.3032 2.3032 1.4184 2.7221 1.4184 3.2460 2.5697 1.0941 1.1099 3.2460 2.5697
C3 2.3032 2.3032 2.7221 1.4184 1.4184 3.2460 2.5697 3.2460 2.5697 1.0941 1.1099
O4 1.4184 1.4184 2.7221 2.3436 2.3436 2.0361 2.0705 2.0361 2.0705 3.6944 3.1230
O5 1.4184 2.7221 1.4184 2.3436 2.3436 2.0361 2.0705 3.6944 3.1230 2.0361 2.0705
O6 2.7221 1.4184 1.4184 2.3436 2.3436 3.6944 3.1230 2.0361 2.0705 2.0361 2.0705
H7 1.0941 3.2460 3.2460 2.0361 2.0361 3.6944 1.8225 4.0548 3.5747 4.0548 3.5747
H8 1.1099 2.5697 2.5697 2.0705 2.0705 3.1230 1.8225 3.5747 2.3322 3.5747 2.3322
H9 3.2460 1.0941 3.2460 2.0361 3.6944 2.0361 4.0548 3.5747 1.8225 4.0548 3.5747
H10 2.5697 1.1099 2.5697 2.0705 3.1230 2.0705 3.5747 2.3322 1.8225 3.5747 2.3322
H11 3.2460 3.2460 1.0941 3.6944 2.0361 2.0361 4.0548 3.5747 4.0548 3.5747 1.8225
H12 2.5697 2.5697 1.1099 3.1230 2.0705 2.0705 3.5747 2.3322 3.5747 2.3322 1.8225
Maximum atom distance is 4.0548Å 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 108.572 C1 O5 C3 108.572
C2 O6 C3 108.572 O4 C1 O5 111.416
O4 C2 O6 111.416 O5 C3 O6 111.416
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.571 O4 C1 H8 109.356
O4 C2 H9 107.571 O4 C2 H10 109.356
O5 C1 H7 107.571 O5 C1 H8 109.356
O5 C3 H11 107.571 O5 C3 H12 109.356
O6 C2 H9 107.571 O6 C2 H10 109.356
O6 C3 H11 107.571 O6 C3 H12 109.356
H7 C1 H8 111.567 H9 C2 H10 111.567
H11 C3 H12 111.567

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