return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B2PLYP/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3286 0.1813   1.2007 -0.5688 0.1813
C2 -1.1506 -0.6643 0.1813   -1.0929 -0.7555 0.1813
C3 1.1506 -0.6643 0.1813   -0.1078 1.3243 0.1813
O4 -1.1670 0.6738 -0.2657   0.1093 -1.3431 -0.2657
O5 1.1670 0.6738 -0.2657   1.1085 0.7662 -0.2657
O6 0.0000 -1.3475 -0.2657   -1.2178 0.5769 -0.2657
H7 0.0000 2.3282 -0.2471   2.1041 -0.9967 -0.2471
H8 0.0000 1.3736 1.2845   1.2414 -0.5880 1.2845
H9 -2.0163 -1.1641 -0.2471   -1.9152 -1.3239 -0.2471
H10 -1.1896 -0.6868 1.2845   -1.1299 -0.7811 1.2845
H11 2.0163 -1.1641 -0.2471   -0.1889 2.3205 -0.2471
H12 1.1896 -0.6868 1.2845   -0.1114 1.3691 1.2845
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3013 2.3013 1.4109 1.4109 2.7132 1.0875 1.1041 3.2346 2.5873 3.2346 2.5873
C2 2.3013 2.3013 1.4109 2.7132 1.4109 3.2346 2.5873 1.0875 1.1041 3.2346 2.5873
C3 2.3013 2.3013 2.7132 1.4109 1.4109 3.2346 2.5873 3.2346 2.5873 1.0875 1.1041
O4 1.4109 1.4109 2.7132 2.3340 2.3340 2.0247 2.0627 2.0247 2.0627 3.6758 3.1317
O5 1.4109 2.7132 1.4109 2.3340 2.3340 2.0247 2.0627 3.6758 3.1317 2.0247 2.0627
O6 2.7132 1.4109 1.4109 2.3340 2.3340 3.6758 3.1317 2.0247 2.0627 2.0247 2.0627
H7 1.0875 3.2346 3.2346 2.0247 2.0247 3.6758 1.8047 4.0326 3.5849 4.0326 3.5849
H8 1.1041 2.5873 2.5873 2.0627 2.0627 3.1317 1.8047 3.5849 2.3792 3.5849 2.3792
H9 3.2346 1.0875 3.2346 2.0247 3.6758 2.0247 4.0326 3.5849 1.8047 4.0326 3.5849
H10 2.5873 1.1041 2.5873 2.0627 3.1317 2.0627 3.5849 2.3792 1.8047 3.5849 2.3792
H11 3.2346 3.2346 1.0875 3.6758 2.0247 2.0247 4.0326 3.5849 4.0326 3.5849 1.8047
H12 2.5873 2.5873 1.1041 3.1317 2.0627 2.0627 3.5849 2.3792 3.5849 2.3792 1.8047
Maximum atom distance is 4.0326Å 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 109.283 C1 O5 C3 109.283
C2 O6 C3 109.283 O4 C1 O5 111.615
O4 C2 O6 111.615 O5 C3 O6 111.615
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.566 O4 C1 H8 109.601
O4 C2 H9 107.566 O4 C2 H10 109.601
O5 C1 H7 107.566 O5 C1 H8 109.601
O5 C3 H11 107.566 O5 C3 H12 109.601
O6 C2 H9 107.566 O6 C2 H10 109.601
O6 C3 H11 107.566 O6 C3 H12 109.601
H7 C1 H8 110.866 H9 C2 H10 110.866
H11 C3 H12 110.866

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