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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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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=FULL/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4536 |
0.0509 |
|
1.2482 |
-0.7451 |
0.0509 |
| C2 |
-1.2589 |
-0.7268 |
0.0509 |
|
-1.2694 |
-0.7084 |
0.0509 |
| C3 |
1.2589 |
-0.7268 |
0.0509 |
|
0.0212 |
1.4535 |
0.0509 |
| O4 |
-1.2597 |
0.7273 |
-0.0586 |
|
-0.0212 |
-1.4544 |
-0.0586 |
| O5 |
1.2597 |
0.7273 |
-0.0586 |
|
1.2702 |
0.7088 |
-0.0586 |
| O6 |
0.0000 |
-1.4545 |
-0.0586 |
|
-1.2489 |
0.7456 |
-0.0586 |
| H7 |
0.0000 |
2.0842 |
-0.7890 |
|
1.7896 |
-1.0684 |
-0.7890 |
| H8 |
0.0000 |
2.0030 |
0.9524 |
|
1.7198 |
-1.0267 |
0.9524 |
| H9 |
-1.8050 |
-1.0421 |
-0.7890 |
|
-1.8200 |
-1.0157 |
-0.7890 |
| H10 |
-1.7346 |
-1.0015 |
0.9524 |
|
-1.7491 |
-0.9761 |
0.9524 |
| H11 |
1.8050 |
-1.0421 |
-0.7890 |
|
0.0304 |
2.0840 |
-0.7890 |
| H12 |
1.7346 |
-1.0015 |
0.9524 |
|
0.0292 |
2.0028 |
0.9524 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.5178 |
2.5178 |
1.4582 |
1.4582 |
2.9103 |
1.0503 |
1.0557 |
3.1925 |
3.1384 |
3.1925 |
3.1384 |
| C2 |
2.5178 |
| 2.5178 |
1.4582 |
2.9103 |
1.4582 |
3.1925 |
3.1384 |
1.0503 |
1.0557 |
3.1925 |
3.1384 |
| C3 |
2.5178 |
2.5178 |
| 2.9103 |
1.4582 |
1.4582 |
3.1925 |
3.1384 |
3.1925 |
3.1384 |
1.0503 |
1.0557 |
| O4 |
1.4582 |
1.4582 |
2.9103 |
| 2.5194 |
2.5194 |
1.9904 |
2.0582 |
1.9904 |
2.0582 |
3.6134 |
3.6023 |
| O5 |
1.4582 |
2.9103 |
1.4582 |
2.5194 |
| 2.5194 |
1.9904 |
2.0582 |
3.6134 |
3.6023 |
1.9904 |
2.0582 |
| O6 |
2.9103 |
1.4582 |
1.4582 |
2.5194 |
2.5194 |
| 3.6134 |
3.6023 |
1.9904 |
2.0582 |
1.9904 |
2.0582 |
| H7 |
1.0503 |
3.1925 |
3.1925 |
1.9904 |
1.9904 |
3.6134 |
| 1.7433 |
3.6100 |
3.9450 |
3.6100 |
3.9450 |
| H8 |
1.0557 |
3.1384 |
3.1384 |
2.0582 |
2.0582 |
3.6023 |
1.7433 |
| 3.9450 |
3.4692 |
3.9450 |
3.4692 |
| H9 |
3.1925 |
1.0503 |
3.1925 |
1.9904 |
3.6134 |
1.9904 |
3.6100 |
3.9450 |
| 1.7433 |
3.6100 |
3.9450 |
| H10 |
3.1384 |
1.0557 |
3.1384 |
2.0582 |
3.6023 |
2.0582 |
3.9450 |
3.4692 |
1.7433 |
| 3.9450 |
3.4692 |
| H11 |
3.1925 |
3.1925 |
1.0503 |
3.6134 |
1.9904 |
1.9904 |
3.6100 |
3.9450 |
3.6100 |
3.9450 |
| 1.7433 |
| H12 |
3.1384 |
3.1384 |
1.0557 |
3.6023 |
2.0582 |
2.0582 |
3.9450 |
3.4692 |
3.9450 |
3.4692 |
1.7433 |
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Maximum atom distance is 3.9450Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
119.381 |
|
C1 |
O5 |
C3 |
119.381 |
|
C2 |
O6 |
C3 |
119.381 |
|
O4 |
C1 |
O5 |
119.503 |
|
O4 |
C2 |
O6 |
119.503 |
|
O5 |
C3 |
O6 |
119.503 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
103.830 |
|
O4 |
C1 |
H8 |
108.863 |
|
O4 |
C2 |
H9 |
103.830 |
|
O4 |
C2 |
H10 |
108.863 |
|
O5 |
C1 |
H7 |
103.830 |
|
O5 |
C1 |
H8 |
108.863 |
|
O5 |
C3 |
H11 |
103.830 |
|
O5 |
C3 |
H12 |
108.863 |
|
O6 |
C2 |
H9 |
103.829 |
|
O6 |
C2 |
H10 |
108.863 |
|
O6 |
C3 |
H11 |
103.829 |
|
O6 |
C3 |
H12 |
108.863 |
|
H7 |
C1 |
H8 |
111.745 |
|
H9 |
C2 |
H10 |
111.745 |
|
H11 |
C3 |
H12 |
111.745 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.