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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
M06-2X/6-311G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3239 |
0.1783 |
|
1.2849 |
-0.3191 |
0.1783 |
| C2 |
-1.1465 |
-0.6620 |
0.1783 |
|
-0.9188 |
-0.9532 |
0.1783 |
| C3 |
1.1465 |
-0.6620 |
0.1783 |
|
-0.3661 |
1.2723 |
0.1783 |
| O4 |
-1.1577 |
0.6684 |
-0.2624 |
|
0.3697 |
-1.2846 |
-0.2624 |
| O5 |
1.1577 |
0.6684 |
-0.2624 |
|
0.9277 |
0.9625 |
-0.2624 |
| O6 |
0.0000 |
-1.3368 |
-0.2624 |
|
-1.2974 |
0.3222 |
-0.2624 |
| H7 |
0.0000 |
2.3214 |
-0.2511 |
|
2.2530 |
-0.5595 |
-0.2511 |
| H8 |
0.0000 |
1.3682 |
1.2806 |
|
1.3278 |
-0.3297 |
1.2806 |
| H9 |
-2.0104 |
-1.1607 |
-0.2511 |
|
-1.6110 |
-1.6714 |
-0.2511 |
| H10 |
-1.1849 |
-0.6841 |
1.2806 |
|
-0.9495 |
-0.9851 |
1.2806 |
| H11 |
2.0104 |
-1.1607 |
-0.2511 |
|
-0.6420 |
2.2309 |
-0.2511 |
| H12 |
1.1849 |
-0.6841 |
1.2806 |
|
-0.3784 |
1.3148 |
1.2806 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2931 |
2.2931 |
1.4015 |
1.4015 |
2.6969 |
1.0860 |
1.1031 |
3.2248 |
2.5789 |
3.2248 |
2.5789 |
| C2 |
2.2931 |
| 2.2931 |
1.4015 |
2.6969 |
1.4015 |
3.2248 |
2.5789 |
1.0860 |
1.1031 |
3.2248 |
2.5789 |
| C3 |
2.2931 |
2.2931 |
| 2.6969 |
1.4015 |
1.4015 |
3.2248 |
2.5789 |
3.2248 |
2.5789 |
1.0860 |
1.1031 |
| O4 |
1.4015 |
1.4015 |
2.6969 |
| 2.3154 |
2.3154 |
2.0181 |
2.0520 |
2.0181 |
2.0520 |
3.6582 |
3.1141 |
| O5 |
1.4015 |
2.6969 |
1.4015 |
2.3154 |
| 2.3154 |
2.0181 |
2.0520 |
3.6582 |
3.1141 |
2.0181 |
2.0520 |
| O6 |
2.6969 |
1.4015 |
1.4015 |
2.3154 |
2.3154 |
| 3.6582 |
3.1141 |
2.0181 |
2.0520 |
2.0181 |
2.0520 |
| H7 |
1.0860 |
3.2248 |
3.2248 |
2.0181 |
2.0181 |
3.6582 |
| 1.8041 |
4.0208 |
3.5753 |
4.0208 |
3.5753 |
| H8 |
1.1031 |
2.5789 |
2.5789 |
2.0520 |
2.0520 |
3.1141 |
1.8041 |
| 3.5753 |
2.3697 |
3.5753 |
2.3697 |
| H9 |
3.2248 |
1.0860 |
3.2248 |
2.0181 |
3.6582 |
2.0181 |
4.0208 |
3.5753 |
| 1.8041 |
4.0208 |
3.5753 |
| H10 |
2.5789 |
1.1031 |
2.5789 |
2.0520 |
3.1141 |
2.0520 |
3.5753 |
2.3697 |
1.8041 |
| 3.5753 |
2.3697 |
| H11 |
3.2248 |
3.2248 |
1.0860 |
3.6582 |
2.0181 |
2.0181 |
4.0208 |
3.5753 |
4.0208 |
3.5753 |
| 1.8041 |
| H12 |
2.5789 |
2.5789 |
1.1031 |
3.1141 |
2.0520 |
2.0520 |
3.5753 |
2.3697 |
3.5753 |
2.3697 |
1.8041 |
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Maximum atom distance is 4.0208Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.787 |
|
C1 |
O5 |
C3 |
109.787 |
|
C2 |
O6 |
C3 |
109.787 |
|
O4 |
C1 |
O5 |
111.388 |
|
O4 |
C2 |
O6 |
111.388 |
|
O5 |
C3 |
O6 |
111.388 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.773 |
|
O4 |
C1 |
H8 |
109.450 |
|
O4 |
C2 |
H9 |
107.773 |
|
O4 |
C2 |
H10 |
109.450 |
|
O5 |
C1 |
H7 |
107.773 |
|
O5 |
C1 |
H8 |
109.450 |
|
O5 |
C3 |
H11 |
107.773 |
|
O5 |
C3 |
H12 |
109.450 |
|
O6 |
C2 |
H9 |
107.773 |
|
O6 |
C2 |
H10 |
109.450 |
|
O6 |
C3 |
H11 |
107.773 |
|
O6 |
C3 |
H12 |
109.450 |
|
H7 |
C1 |
H8 |
110.994 |
|
H9 |
C2 |
H10 |
110.994 |
|
H11 |
C3 |
H12 |
110.994 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.