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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
mPW1PW91/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3196 |
0.1787 |
|
0.0000 |
-1.3196 |
-0.1787 |
| C2 |
-1.1428 |
-0.6598 |
0.1787 |
|
-1.1428 |
0.6598 |
-0.1787 |
| C3 |
1.1428 |
-0.6598 |
0.1787 |
|
1.1428 |
0.6598 |
-0.1787 |
| O4 |
-1.1587 |
0.6690 |
-0.2642 |
|
-1.1587 |
-0.6690 |
0.2642 |
| O5 |
1.1587 |
0.6690 |
-0.2642 |
|
1.1587 |
-0.6690 |
0.2642 |
| O6 |
0.0000 |
-1.3379 |
-0.2642 |
|
-0.0000 |
1.3379 |
0.2642 |
| H7 |
0.0000 |
2.3275 |
-0.2489 |
|
0.0000 |
-2.3275 |
0.2489 |
| H8 |
0.0000 |
1.3700 |
1.2904 |
|
0.0000 |
-1.3700 |
-1.2904 |
| H9 |
-2.0157 |
-1.1638 |
-0.2489 |
|
-2.0157 |
1.1638 |
0.2489 |
| H10 |
-1.1864 |
-0.6850 |
1.2904 |
|
-1.1864 |
0.6850 |
-1.2904 |
| H11 |
2.0157 |
-1.1638 |
-0.2489 |
|
2.0157 |
1.1638 |
0.2489 |
| H12 |
1.1864 |
-0.6850 |
1.2904 |
|
1.1864 |
0.6850 |
-1.2904 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2856 |
2.2856 |
1.4007 |
1.4007 |
2.6942 |
1.0949 |
1.1128 |
3.2269 |
2.5811 |
3.2269 |
2.5811 |
| C2 |
2.2856 |
| 2.2857 |
1.4007 |
2.6942 |
1.4007 |
3.2269 |
2.5811 |
1.0949 |
1.1128 |
3.2269 |
2.5811 |
| C3 |
2.2856 |
2.2857 |
| 2.6942 |
1.4007 |
1.4007 |
3.2269 |
2.5811 |
3.2269 |
2.5811 |
1.0949 |
1.1128 |
| O4 |
1.4007 |
1.4007 |
2.6942 |
| 2.3174 |
2.3174 |
2.0233 |
2.0617 |
2.0233 |
2.0617 |
3.6655 |
3.1224 |
| O5 |
1.4007 |
2.6942 |
1.4007 |
2.3174 |
| 2.3174 |
2.0233 |
2.0617 |
3.6655 |
3.1224 |
2.0233 |
2.0617 |
| O6 |
2.6942 |
1.4007 |
1.4007 |
2.3174 |
2.3174 |
| 3.6655 |
3.1224 |
2.0233 |
2.0617 |
2.0233 |
2.0617 |
| H7 |
1.0949 |
3.2269 |
3.2269 |
2.0233 |
2.0233 |
3.6655 |
| 1.8128 |
4.0314 |
3.5850 |
4.0314 |
3.5850 |
| H8 |
1.1128 |
2.5811 |
2.5811 |
2.0617 |
2.0617 |
3.1224 |
1.8128 |
| 3.5850 |
2.3729 |
3.5850 |
2.3729 |
| H9 |
3.2269 |
1.0949 |
3.2269 |
2.0233 |
3.6655 |
2.0233 |
4.0314 |
3.5850 |
| 1.8128 |
4.0314 |
3.5850 |
| H10 |
2.5811 |
1.1128 |
2.5811 |
2.0617 |
3.1224 |
2.0617 |
3.5850 |
2.3729 |
1.8128 |
| 3.5850 |
2.3729 |
| H11 |
3.2269 |
3.2269 |
1.0949 |
3.6655 |
2.0233 |
2.0233 |
4.0314 |
3.5850 |
4.0314 |
3.5850 |
| 1.8128 |
| H12 |
2.5811 |
2.5811 |
1.1128 |
3.1224 |
2.0617 |
2.0617 |
3.5850 |
2.3729 |
3.5850 |
2.3729 |
1.8128 |
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Maximum atom distance is 4.0314Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.348 |
|
C1 |
O5 |
C3 |
109.348 |
|
C2 |
O6 |
C3 |
109.348 |
|
O4 |
C1 |
O5 |
111.625 |
|
O4 |
C2 |
O6 |
111.625 |
|
O5 |
C3 |
O6 |
111.625 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.706 |
|
O4 |
C1 |
H8 |
109.687 |
|
O4 |
C2 |
H9 |
107.706 |
|
O4 |
C2 |
H10 |
109.687 |
|
O5 |
C1 |
H7 |
107.706 |
|
O5 |
C1 |
H8 |
109.687 |
|
O5 |
C3 |
H11 |
107.706 |
|
O5 |
C3 |
H12 |
109.687 |
|
O6 |
C2 |
H9 |
107.706 |
|
O6 |
C2 |
H10 |
109.687 |
|
O6 |
C3 |
H11 |
107.706 |
|
O6 |
C3 |
H12 |
109.687 |
|
H7 |
C1 |
H8 |
110.395 |
|
H9 |
C2 |
H10 |
110.395 |
|
H11 |
C3 |
H12 |
110.395 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.