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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/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3198 |
0.1839 |
|
0.0000 |
-1.3198 |
-0.1839 |
| C2 |
-1.1430 |
-0.6599 |
0.1839 |
|
-1.1430 |
0.6599 |
-0.1839 |
| C3 |
1.1430 |
-0.6599 |
0.1839 |
|
1.1430 |
0.6599 |
-0.1839 |
| O4 |
-1.1673 |
0.6739 |
-0.2714 |
|
-1.1673 |
-0.6739 |
0.2714 |
| O5 |
1.1673 |
0.6739 |
-0.2714 |
|
1.1673 |
-0.6739 |
0.2714 |
| O6 |
0.0000 |
-1.3479 |
-0.2714 |
|
-0.0000 |
1.3479 |
0.2714 |
| H7 |
0.0000 |
2.3355 |
-0.2295 |
|
0.0000 |
-2.3355 |
0.2295 |
| H8 |
0.0000 |
1.3475 |
1.2978 |
|
0.0000 |
-1.3475 |
-1.2978 |
| H9 |
-2.0226 |
-1.1678 |
-0.2295 |
|
-2.0226 |
1.1678 |
0.2295 |
| H10 |
-1.1670 |
-0.6737 |
1.2978 |
|
-1.1670 |
0.6737 |
-1.2978 |
| H11 |
2.0226 |
-1.1678 |
-0.2295 |
|
2.0226 |
1.1678 |
0.2295 |
| H12 |
1.1670 |
-0.6737 |
1.2978 |
|
1.1670 |
0.6737 |
-1.2978 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2859 |
2.2859 |
1.4096 |
1.4096 |
2.7062 |
1.0967 |
1.1142 |
3.2326 |
2.5645 |
3.2326 |
2.5645 |
| C2 |
2.2859 |
| 2.2859 |
1.4096 |
2.7062 |
1.4096 |
3.2326 |
2.5645 |
1.0967 |
1.1142 |
3.2326 |
2.5645 |
| C3 |
2.2859 |
2.2859 |
| 2.7062 |
1.4096 |
1.4096 |
3.2326 |
2.5645 |
3.2326 |
2.5645 |
1.0967 |
1.1142 |
| O4 |
1.4096 |
1.4096 |
2.7062 |
| 2.3346 |
2.3346 |
2.0311 |
2.0685 |
2.0311 |
2.0685 |
3.6836 |
3.1189 |
| O5 |
1.4096 |
2.7062 |
1.4096 |
2.3346 |
| 2.3346 |
2.0311 |
2.0685 |
3.6836 |
3.1189 |
2.0311 |
2.0685 |
| O6 |
2.7062 |
1.4096 |
1.4096 |
2.3346 |
2.3346 |
| 3.6836 |
3.1189 |
2.0311 |
2.0685 |
2.0311 |
2.0685 |
| H7 |
1.0967 |
3.2326 |
3.2326 |
2.0311 |
2.0311 |
3.6836 |
| 1.8190 |
4.0453 |
3.5707 |
4.0453 |
3.5707 |
| H8 |
1.1142 |
2.5645 |
2.5645 |
2.0685 |
2.0685 |
3.1189 |
1.8190 |
| 3.5707 |
2.3339 |
3.5707 |
2.3339 |
| H9 |
3.2326 |
1.0967 |
3.2326 |
2.0311 |
3.6836 |
2.0311 |
4.0453 |
3.5707 |
| 1.8190 |
4.0453 |
3.5707 |
| H10 |
2.5645 |
1.1142 |
2.5645 |
2.0685 |
3.1189 |
2.0685 |
3.5707 |
2.3339 |
1.8190 |
| 3.5707 |
2.3339 |
| H11 |
3.2326 |
3.2326 |
1.0967 |
3.6836 |
2.0311 |
2.0311 |
4.0453 |
3.5707 |
4.0453 |
3.5707 |
| 1.8190 |
| H12 |
2.5645 |
2.5645 |
1.1142 |
3.1189 |
2.0685 |
2.0685 |
3.5707 |
2.3339 |
3.5707 |
2.3339 |
1.8190 |
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Maximum atom distance is 4.0453Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
108.355 |
|
C1 |
O5 |
C3 |
108.355 |
|
C2 |
O6 |
C3 |
108.355 |
|
O4 |
C1 |
O5 |
111.810 |
|
O4 |
C2 |
O6 |
111.810 |
|
O5 |
C3 |
O6 |
111.810 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.615 |
|
O4 |
C1 |
H8 |
109.530 |
|
O4 |
C2 |
H9 |
107.615 |
|
O4 |
C2 |
H10 |
109.530 |
|
O5 |
C1 |
H7 |
107.615 |
|
O5 |
C1 |
H8 |
109.530 |
|
O5 |
C3 |
H11 |
107.615 |
|
O5 |
C3 |
H12 |
109.530 |
|
O6 |
C2 |
H9 |
107.615 |
|
O6 |
C2 |
H10 |
109.530 |
|
O6 |
C3 |
H11 |
107.615 |
|
O6 |
C3 |
H12 |
109.530 |
|
H7 |
C1 |
H8 |
110.719 |
|
H9 |
C2 |
H10 |
110.719 |
|
H11 |
C3 |
H12 |
110.719 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.