|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
CCSD(T)/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3247 |
0.1838 |
|
0.5740 |
1.1939 |
0.1838 |
| C2 |
-1.1473 |
-0.6624 |
0.1838 |
|
-1.3210 |
-0.0998 |
0.1838 |
| C3 |
1.1473 |
-0.6624 |
0.1838 |
|
0.7469 |
-1.0941 |
0.1838 |
| O4 |
-1.1691 |
0.6750 |
-0.2712 |
|
-0.7611 |
1.1149 |
-0.2712 |
| O5 |
1.1691 |
0.6750 |
-0.2712 |
|
1.3461 |
0.1017 |
-0.2712 |
| O6 |
0.0000 |
-1.3499 |
-0.2712 |
|
-0.5850 |
-1.2166 |
-0.2712 |
| H7 |
0.0000 |
2.3423 |
-0.2336 |
|
1.0150 |
2.1110 |
-0.2336 |
| H8 |
0.0000 |
1.3567 |
1.3007 |
|
0.5879 |
1.2227 |
1.3007 |
| H9 |
-2.0285 |
-1.1711 |
-0.2336 |
|
-2.3356 |
-0.1765 |
-0.2336 |
| H10 |
-1.1750 |
-0.6784 |
1.3007 |
|
-1.3529 |
-0.1022 |
1.3007 |
| H11 |
2.0285 |
-1.1711 |
-0.2336 |
|
1.3207 |
-1.9345 |
-0.2336 |
| H12 |
1.1750 |
-0.6784 |
1.3007 |
|
0.7650 |
-1.1205 |
1.3007 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2945 |
2.2945 |
1.4128 |
1.4128 |
2.7131 |
1.0999 |
1.1174 |
3.2432 |
2.5769 |
3.2432 |
2.5769 |
| C2 |
2.2945 |
| 2.2945 |
1.4128 |
2.7131 |
1.4128 |
3.2432 |
2.5769 |
1.0999 |
1.1174 |
3.2432 |
2.5769 |
| C3 |
2.2945 |
2.2945 |
| 2.7131 |
1.4128 |
1.4128 |
3.2432 |
2.5769 |
3.2432 |
2.5769 |
1.0999 |
1.1174 |
| O4 |
1.4128 |
1.4128 |
2.7131 |
| 2.3382 |
2.3382 |
2.0367 |
2.0742 |
2.0367 |
2.0742 |
3.6924 |
3.1300 |
| O5 |
1.4128 |
2.7131 |
1.4128 |
2.3382 |
| 2.3382 |
2.0367 |
2.0742 |
3.6924 |
3.1300 |
2.0367 |
2.0742 |
| O6 |
2.7131 |
1.4128 |
1.4128 |
2.3382 |
2.3382 |
| 3.6924 |
3.1300 |
2.0367 |
2.0742 |
2.0367 |
2.0742 |
| H7 |
1.0999 |
3.2432 |
3.2432 |
2.0367 |
2.0367 |
3.6924 |
| 1.8236 |
4.0570 |
3.5860 |
4.0570 |
3.5860 |
| H8 |
1.1174 |
2.5769 |
2.5769 |
2.0742 |
2.0742 |
3.1300 |
1.8236 |
| 3.5860 |
2.3499 |
3.5860 |
2.3499 |
| H9 |
3.2432 |
1.0999 |
3.2432 |
2.0367 |
3.6924 |
2.0367 |
4.0570 |
3.5860 |
| 1.8236 |
4.0570 |
3.5860 |
| H10 |
2.5769 |
1.1174 |
2.5769 |
2.0742 |
3.1300 |
2.0742 |
3.5860 |
2.3499 |
1.8236 |
| 3.5860 |
2.3499 |
| H11 |
3.2432 |
3.2432 |
1.0999 |
3.6924 |
2.0367 |
2.0367 |
4.0570 |
3.5860 |
4.0570 |
3.5860 |
| 1.8236 |
| H12 |
2.5769 |
2.5769 |
1.1174 |
3.1300 |
2.0742 |
2.0742 |
3.5860 |
2.3499 |
3.5860 |
2.3499 |
1.8236 |
|
Maximum atom distance is 4.0570Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
108.594 |
|
C1 |
O5 |
C3 |
108.594 |
|
C2 |
O6 |
C3 |
108.594 |
|
O4 |
C1 |
O5 |
111.685 |
|
O4 |
C2 |
O6 |
111.685 |
|
O5 |
C3 |
O6 |
111.685 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.655 |
|
O4 |
C1 |
H8 |
109.578 |
|
O4 |
C2 |
H9 |
107.655 |
|
O4 |
C2 |
H10 |
109.578 |
|
O5 |
C1 |
H7 |
107.655 |
|
O5 |
C1 |
H8 |
109.578 |
|
O5 |
C3 |
H11 |
107.655 |
|
O5 |
C3 |
H12 |
109.578 |
|
O6 |
C2 |
H9 |
107.655 |
|
O6 |
C2 |
H10 |
109.578 |
|
O6 |
C3 |
H11 |
107.655 |
|
O6 |
C3 |
H12 |
109.578 |
|
H7 |
C1 |
H8 |
110.663 |
|
H9 |
C2 |
H10 |
110.663 |
|
H11 |
C3 |
H12 |
110.663 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.