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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
wB97X-D/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4562 |
0.0508 |
|
1.4465 |
-0.1673 |
0.0508 |
| C2 |
-1.2611 |
-0.7281 |
0.0508 |
|
-0.8681 |
-1.1691 |
0.0508 |
| C3 |
1.2611 |
-0.7281 |
0.0508 |
|
-0.5784 |
1.3364 |
0.0508 |
| O4 |
-1.2588 |
0.7268 |
-0.0581 |
|
0.5774 |
-1.3340 |
-0.0581 |
| O5 |
1.2588 |
0.7268 |
-0.0581 |
|
0.8666 |
1.1670 |
-0.0581 |
| O6 |
0.0000 |
-1.4536 |
-0.0581 |
|
-1.4440 |
0.1670 |
-0.0581 |
| H7 |
0.0000 |
2.0864 |
-0.7911 |
|
2.0726 |
-0.2397 |
-0.7911 |
| H8 |
0.0000 |
2.0102 |
0.9509 |
|
1.9969 |
-0.2310 |
0.9509 |
| H9 |
-1.8069 |
-1.0432 |
-0.7911 |
|
-1.2439 |
-1.6750 |
-0.7911 |
| H10 |
-1.7409 |
-1.0051 |
0.9509 |
|
-1.1984 |
-1.6139 |
0.9509 |
| H11 |
1.8069 |
-1.0432 |
-0.7911 |
|
-0.8287 |
1.9147 |
-0.7911 |
| H12 |
1.7409 |
-1.0051 |
0.9509 |
|
-0.7984 |
1.8448 |
0.9509 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.5221 |
2.5221 |
1.4589 |
1.4589 |
2.9118 |
1.0516 |
1.0570 |
3.1969 |
3.1462 |
3.1969 |
3.1462 |
| C2 |
2.5221 |
| 2.5221 |
1.4589 |
2.9118 |
1.4589 |
3.1969 |
3.1462 |
1.0516 |
1.0570 |
3.1969 |
3.1462 |
| C3 |
2.5221 |
2.5221 |
| 2.9118 |
1.4589 |
1.4589 |
3.1969 |
3.1462 |
3.1969 |
3.1462 |
1.0516 |
1.0570 |
| O4 |
1.4589 |
1.4589 |
2.9118 |
| 2.5177 |
2.5177 |
1.9926 |
2.0615 |
1.9926 |
2.0615 |
3.6151 |
3.6077 |
| O5 |
1.4589 |
2.9118 |
1.4589 |
2.5177 |
| 2.5177 |
1.9926 |
2.0615 |
3.6151 |
3.6077 |
1.9926 |
2.0615 |
| O6 |
2.9118 |
1.4589 |
1.4589 |
2.5177 |
2.5177 |
| 3.6151 |
3.6077 |
1.9926 |
2.0615 |
1.9926 |
2.0615 |
| H7 |
1.0516 |
3.1969 |
3.1969 |
1.9926 |
1.9926 |
3.6151 |
| 1.7437 |
3.6137 |
3.9525 |
3.6137 |
3.9525 |
| H8 |
1.0570 |
3.1462 |
3.1462 |
2.0615 |
2.0615 |
3.6077 |
1.7437 |
| 3.9525 |
3.4817 |
3.9525 |
3.4817 |
| H9 |
3.1969 |
1.0516 |
3.1969 |
1.9926 |
3.6151 |
1.9926 |
3.6137 |
3.9525 |
| 1.7437 |
3.6137 |
3.9525 |
| H10 |
3.1462 |
1.0570 |
3.1462 |
2.0615 |
3.6077 |
2.0615 |
3.9525 |
3.4817 |
1.7437 |
| 3.9525 |
3.4817 |
| H11 |
3.1969 |
3.1969 |
1.0516 |
3.6151 |
1.9926 |
1.9926 |
3.6137 |
3.9525 |
3.6137 |
3.9525 |
| 1.7437 |
| H12 |
3.1462 |
3.1462 |
1.0570 |
3.6077 |
2.0615 |
2.0615 |
3.9525 |
3.4817 |
3.9525 |
3.4817 |
1.7437 |
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Maximum atom distance is 3.9525Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
119.623 |
|
C1 |
O5 |
C3 |
119.623 |
|
C2 |
O6 |
C3 |
119.623 |
|
O4 |
C1 |
O5 |
119.276 |
|
O4 |
C2 |
O6 |
119.276 |
|
O5 |
C3 |
O6 |
119.276 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
103.881 |
|
O4 |
C1 |
H8 |
108.999 |
|
O4 |
C2 |
H9 |
103.881 |
|
O4 |
C2 |
H10 |
108.999 |
|
O5 |
C1 |
H7 |
103.881 |
|
O5 |
C1 |
H8 |
108.999 |
|
O5 |
C3 |
H11 |
103.881 |
|
O5 |
C3 |
H12 |
108.999 |
|
O6 |
C2 |
H9 |
103.881 |
|
O6 |
C2 |
H10 |
108.999 |
|
O6 |
C3 |
H11 |
103.881 |
|
O6 |
C3 |
H12 |
108.999 |
|
H7 |
C1 |
H8 |
111.569 |
|
H9 |
C2 |
H10 |
111.569 |
|
H11 |
C3 |
H12 |
111.569 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.