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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

CCD/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3214 0.1799   1.3129 -0.1493 0.1799
C2 -1.1443 -0.6607 0.1799   -0.7858 -1.0623 0.1799
C3 1.1443 -0.6607 0.1799   -0.5271 1.2117 0.1799
O4 -1.1599 0.6697 -0.2646   0.5343 -1.2282 -0.2646
O5 1.1599 0.6697 -0.2646   0.7965 1.0768 -0.2646
O6 0.0000 -1.3394 -0.2646   -1.3308 0.1514 -0.2646
H7 0.0000 2.3231 -0.2478   2.3082 -0.2625 -0.2478
H8 0.0000 1.3680 1.2847   1.3593 -0.1546 1.2847
H9 -2.0119 -1.1616 -0.2478   -1.3815 -1.8677 -0.2478
H10 -1.1848 -0.6840 1.2847   -0.8135 -1.0999 1.2847
H11 2.0119 -1.1616 -0.2478   -0.9267 2.1302 -0.2478
H12 1.1848 -0.6840 1.2847   -0.5457 1.2545 1.2847
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2887 2.2887 1.4028 1.4028 2.6976 1.0893 1.1057 3.2242 2.5779 3.2242 2.5779
C2 2.2887 2.2887 1.4028 2.6976 1.4028 3.2242 2.5779 1.0893 1.1057 3.2242 2.5779
C3 2.2887 2.2887 2.6976 1.4028 1.4028 3.2242 2.5779 3.2242 2.5779 1.0893 1.1057
O4 1.4028 1.4028 2.6976 2.3199 2.3199 2.0198 2.0575 2.0198 2.0575 3.6625 3.1193
O5 1.4028 2.6976 1.4028 2.3199 2.3199 2.0198 2.0575 3.6625 3.1193 2.0198 2.0575
O6 2.6976 1.4028 1.4028 2.3199 2.3199 3.6625 3.1193 2.0198 2.0575 2.0198 2.0575
H7 1.0893 3.2242 3.2242 2.0198 2.0198 3.6625 1.8057 4.0237 3.5770 4.0237 3.5770
H8 1.1057 2.5779 2.5779 2.0575 2.0575 3.1193 1.8057 3.5770 2.3695 3.5770 2.3695
H9 3.2242 1.0893 3.2242 2.0198 3.6625 2.0198 4.0237 3.5770 1.8057 4.0237 3.5770
H10 2.5779 1.1057 2.5779 2.0575 3.1193 2.0575 3.5770 2.3695 1.8057 3.5770 2.3695
H11 3.2242 3.2242 1.0893 3.6625 2.0198 2.0198 4.0237 3.5770 4.0237 3.5770 1.8057
H12 2.5779 2.5779 1.1057 3.1193 2.0575 2.0575 3.5770 2.3695 3.5770 2.3695 1.8057
Maximum atom distance is 4.0237Å 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 109.329 C1 O5 C3 109.329
C2 O6 C3 109.328 O4 C1 O5 111.563
O4 C2 O6 111.563 O5 C3 O6 111.563
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.626 O4 C1 H8 109.646
O4 C2 H9 107.626 O4 C2 H10 109.646
O5 C1 H7 107.626 O5 C1 H8 109.646
O5 C3 H11 107.626 O5 C3 H12 109.646
O6 C2 H9 107.626 O6 C2 H10 109.646
O6 C3 H11 107.626 O6 C3 H12 109.646
H7 C1 H8 110.703 H9 C2 H10 110.703
H11 C3 H12 110.703

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