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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=FULL/aug-cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3298 |
0.1869 |
|
1.3176 |
-0.1795 |
0.1869 |
| C2 |
-1.1516 |
-0.6649 |
0.1869 |
|
-0.8142 |
-1.0514 |
0.1869 |
| C3 |
1.1516 |
-0.6649 |
0.1869 |
|
-0.5034 |
1.2308 |
0.1869 |
| O4 |
-1.1718 |
0.6765 |
-0.2734 |
|
0.5122 |
-1.2524 |
-0.2734 |
| O5 |
1.1718 |
0.6765 |
-0.2734 |
|
0.8285 |
1.0698 |
-0.2734 |
| O6 |
0.0000 |
-1.3531 |
-0.2734 |
|
-1.3407 |
0.1826 |
-0.2734 |
| H7 |
0.0000 |
2.3411 |
-0.2306 |
|
2.3196 |
-0.3159 |
-0.2306 |
| H8 |
0.0000 |
1.3465 |
1.2966 |
|
1.3342 |
-0.1817 |
1.2966 |
| H9 |
-2.0274 |
-1.1705 |
-0.2306 |
|
-1.4334 |
-1.8509 |
-0.2306 |
| H10 |
-1.1661 |
-0.6733 |
1.2966 |
|
-0.8245 |
-1.0646 |
1.2966 |
| H11 |
2.0274 |
-1.1705 |
-0.2306 |
|
-0.8862 |
2.1668 |
-0.2306 |
| H12 |
1.1661 |
-0.6733 |
1.2966 |
|
-0.5097 |
1.2463 |
1.2966 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3032 |
2.3032 |
1.4184 |
1.4184 |
2.7221 |
1.0941 |
1.1099 |
3.2460 |
2.5697 |
3.2460 |
2.5697 |
| C2 |
2.3032 |
| 2.3032 |
1.4184 |
2.7221 |
1.4184 |
3.2460 |
2.5697 |
1.0941 |
1.1099 |
3.2460 |
2.5697 |
| C3 |
2.3032 |
2.3032 |
| 2.7221 |
1.4184 |
1.4184 |
3.2460 |
2.5697 |
3.2460 |
2.5697 |
1.0941 |
1.1099 |
| O4 |
1.4184 |
1.4184 |
2.7221 |
| 2.3436 |
2.3436 |
2.0361 |
2.0705 |
2.0361 |
2.0705 |
3.6944 |
3.1230 |
| O5 |
1.4184 |
2.7221 |
1.4184 |
2.3436 |
| 2.3436 |
2.0361 |
2.0705 |
3.6944 |
3.1230 |
2.0361 |
2.0705 |
| O6 |
2.7221 |
1.4184 |
1.4184 |
2.3436 |
2.3436 |
| 3.6944 |
3.1230 |
2.0361 |
2.0705 |
2.0361 |
2.0705 |
| H7 |
1.0941 |
3.2460 |
3.2460 |
2.0361 |
2.0361 |
3.6944 |
| 1.8225 |
4.0548 |
3.5747 |
4.0548 |
3.5747 |
| H8 |
1.1099 |
2.5697 |
2.5697 |
2.0705 |
2.0705 |
3.1230 |
1.8225 |
| 3.5747 |
2.3322 |
3.5747 |
2.3322 |
| H9 |
3.2460 |
1.0941 |
3.2460 |
2.0361 |
3.6944 |
2.0361 |
4.0548 |
3.5747 |
| 1.8225 |
4.0548 |
3.5747 |
| H10 |
2.5697 |
1.1099 |
2.5697 |
2.0705 |
3.1230 |
2.0705 |
3.5747 |
2.3322 |
1.8225 |
| 3.5747 |
2.3322 |
| H11 |
3.2460 |
3.2460 |
1.0941 |
3.6944 |
2.0361 |
2.0361 |
4.0548 |
3.5747 |
4.0548 |
3.5747 |
| 1.8225 |
| H12 |
2.5697 |
2.5697 |
1.1099 |
3.1230 |
2.0705 |
2.0705 |
3.5747 |
2.3322 |
3.5747 |
2.3322 |
1.8225 |
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Maximum atom distance is 4.0548Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
108.572 |
|
C1 |
O5 |
C3 |
108.572 |
|
C2 |
O6 |
C3 |
108.572 |
|
O4 |
C1 |
O5 |
111.416 |
|
O4 |
C2 |
O6 |
111.416 |
|
O5 |
C3 |
O6 |
111.416 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.571 |
|
O4 |
C1 |
H8 |
109.356 |
|
O4 |
C2 |
H9 |
107.571 |
|
O4 |
C2 |
H10 |
109.356 |
|
O5 |
C1 |
H7 |
107.571 |
|
O5 |
C1 |
H8 |
109.356 |
|
O5 |
C3 |
H11 |
107.571 |
|
O5 |
C3 |
H12 |
109.356 |
|
O6 |
C2 |
H9 |
107.571 |
|
O6 |
C2 |
H10 |
109.356 |
|
O6 |
C3 |
H11 |
107.571 |
|
O6 |
C3 |
H12 |
109.356 |
|
H7 |
C1 |
H8 |
111.567 |
|
H9 |
C2 |
H10 |
111.567 |
|
H11 |
C3 |
H12 |
111.567 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.