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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

MP2/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3691 0.1925   0.0000 -1.3691 -0.1924
C2 -1.1857 -0.6845 0.1925   -1.1857 0.6845 -0.1925
C3 1.1857 -0.6845 0.1925   1.1857 0.6845 -0.1925
O4 -1.2127 0.7002 -0.2763   -1.2127 -0.7002 0.2763
O5 1.2127 0.7002 -0.2763   1.2127 -0.7002 0.2763
O6 0.0000 -1.4004 -0.2763   -0.0000 1.4004 0.2763
H7 0.0000 2.3656 -0.2394   0.0000 -2.3656 0.2394
H8 0.0000 1.3997 1.2949   0.0000 -1.3997 -1.2949
H9 -2.0487 -1.1828 -0.2394   -2.0487 1.1828 0.2394
H10 -1.2121 -0.6998 1.2949   -1.2121 0.6998 -1.2949
H11 2.0487 -1.1828 -0.2394   2.0487 1.1828 0.2394
H12 1.2121 -0.6998 1.2949   1.2121 0.6998 -1.2949
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3713 2.3713 1.4621 1.4621 2.8088 1.0861 1.1029 3.3009 2.6391 3.3009 2.6391
C2 2.3713 2.3713 1.4621 2.8088 1.4621 3.3009 2.6391 1.0861 1.1029 3.3009 2.6391
C3 2.3713 2.3713 2.8088 1.4621 1.4621 3.3009 2.6391 3.3009 2.6391 1.0861 1.1029
O4 1.4621 1.4621 2.8088 2.4255 2.4255 2.0605 2.1044 2.0605 2.1044 3.7661 3.2107
O5 1.4621 2.8088 1.4621 2.4255 2.4255 2.0605 2.1044 3.7661 3.2107 2.0605 2.1044
O6 2.8088 1.4621 1.4621 2.4255 2.4255 3.7661 3.2107 2.0605 2.1044 2.0605 2.1044
H7 1.0861 3.3009 3.3009 2.0605 2.0605 3.7661 1.8130 4.0973 3.6360 4.0973 3.6360
H8 1.1029 2.6391 2.6391 2.1044 2.1044 3.2107 1.8130 3.6360 2.4243 3.6360 2.4243
H9 3.3009 1.0861 3.3009 2.0605 3.7661 2.0605 4.0973 3.6360 1.8130 4.0974 3.6360
H10 2.6391 1.1029 2.6391 2.1044 3.2107 2.1044 3.6360 2.4243 1.8130 3.6360 2.4243
H11 3.3009 3.3009 1.0861 3.7661 2.0605 2.0605 4.0973 3.6360 4.0974 3.6360 1.8130
H12 2.6391 2.6391 1.1029 3.2107 2.1044 2.1044 3.6360 2.4243 3.6360 2.4243 1.8130
Maximum atom distance is 4.0974Å between atoms H9 and H11.
picture of 1,3,5-Trioxane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 108.369 C1 O5 C3 108.369
C2 O6 C3 108.368 O4 C1 O5 112.079
O4 C2 O6 112.079 O5 C3 O6 112.079
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 106.996 O4 C1 H8 109.459
O4 C2 H9 106.996 O4 C2 H10 109.459
O5 C1 H7 106.996 O5 C1 H8 109.459
O5 C3 H11 106.996 O5 C3 H12 109.459
O6 C2 H9 106.996 O6 C2 H10 109.459
O6 C3 H11 106.996 O6 C3 H12 109.459
H7 C1 H8 111.839 H9 C2 H10 111.839
H11 C3 H12 111.839

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