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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
mPW1PW91/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3198 |
0.1788 |
|
1.3198 |
-0.0000 |
-0.1788 |
| C2 |
-1.1430 |
-0.6599 |
0.1788 |
|
-0.6599 |
1.1430 |
-0.1788 |
| C3 |
1.1430 |
-0.6599 |
0.1788 |
|
-0.6599 |
-1.1430 |
-0.1788 |
| O4 |
-1.1599 |
0.6697 |
-0.2638 |
|
0.6697 |
1.1599 |
0.2638 |
| O5 |
1.1599 |
0.6697 |
-0.2638 |
|
0.6697 |
-1.1599 |
0.2638 |
| O6 |
0.0000 |
-1.3394 |
-0.2638 |
|
-1.3394 |
0.0000 |
0.2638 |
| H7 |
0.0000 |
2.3220 |
-0.2460 |
|
2.3220 |
0.0000 |
0.2460 |
| H8 |
0.0000 |
1.3658 |
1.2837 |
|
1.3658 |
-0.0000 |
-1.2837 |
| H9 |
-2.0109 |
-1.1610 |
-0.2460 |
|
-1.1610 |
2.0109 |
0.2460 |
| H10 |
-1.1828 |
-0.6829 |
1.2837 |
|
-0.6829 |
1.1828 |
-1.2837 |
| H11 |
2.0109 |
-1.1610 |
-0.2460 |
|
-1.1610 |
-2.0109 |
0.2460 |
| H12 |
1.1828 |
-0.6829 |
1.2837 |
|
-0.6829 |
-1.1828 |
-1.2837 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2859 |
2.2859 |
1.4014 |
1.4014 |
2.6957 |
1.0886 |
1.1059 |
3.2216 |
2.5750 |
3.2216 |
2.5750 |
| C2 |
2.2859 |
| 2.2859 |
1.4014 |
2.6957 |
1.4014 |
3.2216 |
2.5750 |
1.0886 |
1.1059 |
3.2216 |
2.5750 |
| C3 |
2.2859 |
2.2859 |
| 2.6957 |
1.4014 |
1.4014 |
3.2216 |
2.5750 |
3.2216 |
2.5750 |
1.0886 |
1.1059 |
| O4 |
1.4014 |
1.4014 |
2.6957 |
| 2.3198 |
2.3198 |
2.0189 |
2.0554 |
2.0189 |
2.0554 |
3.6614 |
3.1165 |
| O5 |
1.4014 |
2.6957 |
1.4014 |
2.3198 |
| 2.3198 |
2.0189 |
2.0554 |
3.6614 |
3.1165 |
2.0189 |
2.0554 |
| O6 |
2.6957 |
1.4014 |
1.4014 |
2.3198 |
2.3198 |
| 3.6614 |
3.1165 |
2.0189 |
2.0554 |
2.0189 |
2.0554 |
| H7 |
1.0886 |
3.2216 |
3.2216 |
2.0189 |
2.0189 |
3.6614 |
| 1.8040 |
4.0219 |
3.5734 |
4.0219 |
3.5734 |
| H8 |
1.1059 |
2.5750 |
2.5750 |
2.0554 |
2.0554 |
3.1165 |
1.8040 |
| 3.5734 |
2.3657 |
3.5734 |
2.3657 |
| H9 |
3.2216 |
1.0886 |
3.2216 |
2.0189 |
3.6614 |
2.0189 |
4.0219 |
3.5734 |
| 1.8040 |
4.0219 |
3.5734 |
| H10 |
2.5750 |
1.1059 |
2.5750 |
2.0554 |
3.1165 |
2.0554 |
3.5734 |
2.3657 |
1.8040 |
| 3.5734 |
2.3657 |
| H11 |
3.2216 |
3.2216 |
1.0886 |
3.6614 |
2.0189 |
2.0189 |
4.0219 |
3.5734 |
4.0219 |
3.5734 |
| 1.8040 |
| H12 |
2.5750 |
2.5750 |
1.1059 |
3.1165 |
2.0554 |
2.0554 |
3.5734 |
2.3657 |
3.5734 |
2.3657 |
1.8040 |
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Maximum atom distance is 4.0219Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.293 |
|
C1 |
O5 |
C3 |
109.293 |
|
C2 |
O6 |
C3 |
109.293 |
|
O4 |
C1 |
O5 |
111.723 |
|
O4 |
C2 |
O6 |
111.723 |
|
O5 |
C3 |
O6 |
111.723 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.691 |
|
O4 |
C1 |
H8 |
109.563 |
|
O4 |
C2 |
H9 |
107.691 |
|
O4 |
C2 |
H10 |
109.563 |
|
O5 |
C1 |
H7 |
107.691 |
|
O5 |
C1 |
H8 |
109.563 |
|
O5 |
C3 |
H11 |
107.691 |
|
O5 |
C3 |
H12 |
109.563 |
|
O6 |
C2 |
H9 |
107.691 |
|
O6 |
C2 |
H10 |
109.563 |
|
O6 |
C3 |
H11 |
107.691 |
|
O6 |
C3 |
H12 |
109.563 |
|
H7 |
C1 |
H8 |
110.584 |
|
H9 |
C2 |
H10 |
110.584 |
|
H11 |
C3 |
H12 |
110.584 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.