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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
B1B95/6-311G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3156 |
0.1814 |
|
1.3156 |
-0.0000 |
0.1814 |
| C2 |
-1.1394 |
-0.6578 |
0.1814 |
|
-0.6578 |
-1.1394 |
0.1814 |
| C3 |
1.1394 |
-0.6578 |
0.1814 |
|
-0.6578 |
1.1394 |
0.1814 |
| O4 |
-1.1577 |
0.6684 |
-0.2682 |
|
0.6684 |
-1.1577 |
-0.2682 |
| O5 |
1.1577 |
0.6684 |
-0.2682 |
|
0.6684 |
1.1577 |
-0.2682 |
| O6 |
0.0000 |
-1.3368 |
-0.2682 |
|
-1.3368 |
0.0000 |
-0.2682 |
| H7 |
0.0000 |
2.3210 |
-0.2286 |
|
2.3210 |
0.0000 |
-0.2286 |
| H8 |
0.0000 |
1.3395 |
1.2858 |
|
1.3395 |
-0.0000 |
1.2858 |
| H9 |
-2.0101 |
-1.1605 |
-0.2286 |
|
-1.1605 |
-2.0101 |
-0.2286 |
| H10 |
-1.1601 |
-0.6698 |
1.2858 |
|
-0.6698 |
-1.1601 |
1.2858 |
| H11 |
2.0101 |
-1.1605 |
-0.2286 |
|
-1.1605 |
2.0101 |
-0.2286 |
| H12 |
1.1601 |
-0.6698 |
1.2858 |
|
-0.6698 |
1.1600 |
1.2858 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2787 |
2.2787 |
1.4004 |
1.4004 |
2.6902 |
1.0858 |
1.1046 |
3.2155 |
2.5509 |
3.2155 |
2.5509 |
| C2 |
2.2787 |
| 2.2787 |
1.4004 |
2.6902 |
1.4004 |
3.2155 |
2.5509 |
1.0858 |
1.1046 |
3.2155 |
2.5509 |
| C3 |
2.2787 |
2.2787 |
| 2.6902 |
1.4004 |
1.4004 |
3.2155 |
2.5509 |
3.2155 |
2.5509 |
1.0858 |
1.1046 |
| O4 |
1.4004 |
1.4004 |
2.6902 |
| 2.3154 |
2.3154 |
2.0182 |
2.0507 |
2.0182 |
2.0507 |
3.6580 |
3.0947 |
| O5 |
1.4004 |
2.6902 |
1.4004 |
2.3154 |
| 2.3154 |
2.0182 |
2.0507 |
3.6580 |
3.0947 |
2.0182 |
2.0507 |
| O6 |
2.6902 |
1.4004 |
1.4004 |
2.3154 |
2.3154 |
| 3.6580 |
3.0947 |
2.0182 |
2.0507 |
2.0182 |
2.0507 |
| H7 |
1.0858 |
3.2155 |
3.2155 |
2.0182 |
2.0182 |
3.6580 |
| 1.8046 |
4.0201 |
3.5474 |
4.0201 |
3.5474 |
| H8 |
1.1046 |
2.5509 |
2.5509 |
2.0507 |
2.0507 |
3.0947 |
1.8046 |
| 3.5474 |
2.3201 |
3.5474 |
2.3201 |
| H9 |
3.2155 |
1.0858 |
3.2155 |
2.0182 |
3.6580 |
2.0182 |
4.0201 |
3.5474 |
| 1.8046 |
4.0202 |
3.5474 |
| H10 |
2.5509 |
1.1046 |
2.5509 |
2.0507 |
3.0947 |
2.0507 |
3.5474 |
2.3201 |
1.8046 |
| 3.5474 |
2.3201 |
| H11 |
3.2155 |
3.2155 |
1.0858 |
3.6580 |
2.0182 |
2.0182 |
4.0201 |
3.5474 |
4.0202 |
3.5474 |
| 1.8046 |
| H12 |
2.5509 |
2.5509 |
1.1046 |
3.0947 |
2.0507 |
2.0507 |
3.5474 |
2.3201 |
3.5474 |
2.3201 |
1.8046 |
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Maximum atom distance is 4.0202Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
108.893 |
|
C1 |
O5 |
C3 |
108.893 |
|
C2 |
O6 |
C3 |
108.893 |
|
O4 |
C1 |
O5 |
111.513 |
|
O4 |
C2 |
O6 |
111.513 |
|
O5 |
C3 |
O6 |
111.513 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.864 |
|
O4 |
C1 |
H8 |
109.325 |
|
O4 |
C2 |
H9 |
107.864 |
|
O4 |
C2 |
H10 |
109.325 |
|
O5 |
C1 |
H7 |
107.864 |
|
O5 |
C1 |
H8 |
109.325 |
|
O5 |
C3 |
H11 |
107.864 |
|
O5 |
C3 |
H12 |
109.325 |
|
O6 |
C2 |
H9 |
107.864 |
|
O6 |
C2 |
H10 |
109.325 |
|
O6 |
C3 |
H11 |
107.864 |
|
O6 |
C3 |
H12 |
109.325 |
|
H7 |
C1 |
H8 |
110.944 |
|
H9 |
C2 |
H10 |
110.943 |
|
H11 |
C3 |
H12 |
110.943 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.