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

MP4/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3299 0.1857   1.3256 -0.1064 0.1857
C2 -1.1517 -0.6649 0.1857   -0.7549 -1.0949 0.1857
C3 1.1517 -0.6649 0.1857   -0.5707 1.2012 0.1857
O4 -1.1710 0.6761 -0.2715   0.5802 -1.2213 -0.2715
O5 1.1710 0.6761 -0.2715   0.7675 1.1131 -0.2715
O6 0.0000 -1.3521 -0.2715   -1.3478 0.1081 -0.2715
H7 0.0000 2.3371 -0.2363   2.3296 -0.1869 -0.2363
H8 0.0000 1.3625 1.2940   1.3581 -0.1090 1.2940
H9 -2.0240 -1.1685 -0.2363   -1.3267 -1.9240 -0.2363
H10 -1.1800 -0.6812 1.2940   -0.7734 -1.1217 1.2940
H11 2.0240 -1.1685 -0.2363   -1.0029 2.1110 -0.2363
H12 1.1800 -0.6812 1.2940   -0.5847 1.2307 1.2940
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3034 2.3034 1.4169 1.4169 2.7207 1.0920 1.1088 3.2429 2.5817 3.2429 2.5817
C2 2.3034 2.3034 1.4169 2.7207 1.4169 3.2429 2.5817 1.0920 1.1088 3.2429 2.5817
C3 2.3034 2.3034 2.7207 1.4169 1.4169 3.2429 2.5817 3.2429 2.5817 1.0920 1.1088
O4 1.4169 1.4169 2.7207 2.3419 2.3419 2.0326 2.0719 2.0326 2.0719 3.6894 3.1336
O5 1.4169 2.7207 1.4169 2.3419 2.3419 2.0326 2.0719 3.6894 3.1336 2.0326 2.0719
O6 2.7207 1.4169 1.4169 2.3419 2.3419 3.6894 3.1336 2.0326 2.0719 2.0326 2.0719
H7 1.0920 3.2429 3.2429 2.0326 2.0326 3.6894 1.8142 4.0480 3.5839 4.0480 3.5839
H8 1.1088 2.5817 2.5817 2.0719 2.0719 3.1336 1.8142 3.5839 2.3599 3.5839 2.3599
H9 3.2429 1.0920 3.2429 2.0326 3.6894 2.0326 4.0480 3.5839 1.8142 4.0480 3.5839
H10 2.5817 1.1088 2.5817 2.0719 3.1336 2.0719 3.5839 2.3599 1.8142 3.5839 2.3599
H11 3.2429 3.2429 1.0920 3.6894 2.0326 2.0326 4.0480 3.5839 4.0480 3.5839 1.8142
H12 2.5817 2.5817 1.1088 3.1336 2.0719 2.0719 3.5839 2.3599 3.5839 2.3599 1.8142
Maximum atom distance is 4.0480Å 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 108.750 C1 O5 C3 108.750
C2 O6 C3 108.750 O4 C1 O5 111.466
O4 C2 O6 111.466 O5 C3 O6 111.466
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.516 O4 C1 H8 109.636
O4 C2 H9 107.516 O4 C2 H10 109.636
O5 C1 H7 107.516 O5 C1 H8 109.636
O5 C3 H11 107.516 O5 C3 H12 109.636
O6 C2 H9 107.516 O6 C2 H10 109.636
O6 C3 H11 107.516 O6 C3 H12 109.636
H7 C1 H8 111.044 H9 C2 H10 111.044
H11 C3 H12 111.044

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