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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
MP2/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4589 |
0.0509 |
|
1.4589 |
-0.0000 |
-0.0509 |
| C2 |
-1.2635 |
-0.7295 |
0.0509 |
|
-0.7295 |
1.2635 |
-0.0509 |
| C3 |
1.2635 |
-0.7295 |
0.0509 |
|
-0.7295 |
-1.2635 |
-0.0508 |
| O4 |
-1.2650 |
0.7303 |
-0.0587 |
|
0.7303 |
1.2650 |
0.0587 |
| O5 |
1.2650 |
0.7303 |
-0.0587 |
|
0.7303 |
-1.2650 |
0.0587 |
| O6 |
0.0000 |
-1.4606 |
-0.0587 |
|
-1.4606 |
0.0000 |
0.0587 |
| H7 |
0.0000 |
2.0945 |
-0.7934 |
|
2.0945 |
0.0000 |
0.7934 |
| H8 |
0.0000 |
2.0124 |
0.9576 |
|
2.0124 |
-0.0000 |
-0.9576 |
| H9 |
-1.8139 |
-1.0472 |
-0.7934 |
|
-1.0472 |
1.8139 |
0.7934 |
| H10 |
-1.7428 |
-1.0062 |
0.9576 |
|
-1.0062 |
1.7428 |
-0.9576 |
| H11 |
1.8139 |
-1.0472 |
-0.7934 |
|
-1.0472 |
-1.8139 |
0.7934 |
| H12 |
1.7428 |
-1.0062 |
0.9576 |
|
-1.0062 |
-1.7428 |
-0.9576 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.5270 |
2.5270 |
1.4639 |
1.4639 |
2.9216 |
1.0567 |
1.0623 |
3.2068 |
3.1522 |
3.2068 |
3.1522 |
| C2 |
2.5270 |
| 2.5270 |
1.4639 |
2.9216 |
1.4639 |
3.2068 |
3.1522 |
1.0567 |
1.0623 |
3.2068 |
3.1522 |
| C3 |
2.5270 |
2.5270 |
| 2.9216 |
1.4639 |
1.4639 |
3.2068 |
3.1522 |
3.2068 |
3.1522 |
1.0567 |
1.0623 |
| O4 |
1.4639 |
1.4639 |
2.9216 |
| 2.5299 |
2.5299 |
2.0002 |
2.0680 |
2.0002 |
2.0680 |
3.6303 |
3.6186 |
| O5 |
1.4639 |
2.9216 |
1.4639 |
2.5299 |
| 2.5299 |
2.0002 |
2.0680 |
3.6303 |
3.6186 |
2.0002 |
2.0680 |
| O6 |
2.9216 |
1.4639 |
1.4639 |
2.5299 |
2.5299 |
| 3.6303 |
3.6186 |
2.0002 |
2.0680 |
2.0002 |
2.0680 |
| H7 |
1.0567 |
3.2068 |
3.2068 |
2.0002 |
2.0002 |
3.6303 |
| 1.7529 |
3.6277 |
3.9645 |
3.6277 |
3.9645 |
| H8 |
1.0623 |
3.1522 |
3.1522 |
2.0680 |
2.0680 |
3.6186 |
1.7529 |
| 3.9645 |
3.4855 |
3.9645 |
3.4855 |
| H9 |
3.2068 |
1.0567 |
3.2068 |
2.0002 |
3.6303 |
2.0002 |
3.6277 |
3.9645 |
| 1.7529 |
3.6277 |
3.9645 |
| H10 |
3.1522 |
1.0623 |
3.1522 |
2.0680 |
3.6186 |
2.0680 |
3.9645 |
3.4855 |
1.7529 |
| 3.9645 |
3.4855 |
| H11 |
3.2068 |
3.2068 |
1.0567 |
3.6303 |
2.0002 |
2.0002 |
3.6277 |
3.9645 |
3.6277 |
3.9645 |
| 1.7529 |
| H12 |
3.1522 |
3.1522 |
1.0623 |
3.6186 |
2.0680 |
2.0680 |
3.9645 |
3.4855 |
3.9645 |
3.4855 |
1.7529 |
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Maximum atom distance is 3.9645Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
119.332 |
|
C1 |
O5 |
C3 |
119.332 |
|
C2 |
O6 |
C3 |
119.332 |
|
O4 |
C1 |
O5 |
119.560 |
|
O4 |
C2 |
O6 |
119.560 |
|
O5 |
C3 |
O6 |
119.560 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
103.862 |
|
O4 |
C1 |
H8 |
108.853 |
|
O4 |
C2 |
H9 |
103.862 |
|
O4 |
C2 |
H10 |
108.853 |
|
O5 |
C1 |
H7 |
103.862 |
|
O5 |
C1 |
H8 |
108.853 |
|
O5 |
C3 |
H11 |
103.862 |
|
O5 |
C3 |
H12 |
108.853 |
|
O6 |
C2 |
H9 |
103.862 |
|
O6 |
C2 |
H10 |
108.853 |
|
O6 |
C3 |
H11 |
103.862 |
|
O6 |
C3 |
H12 |
108.853 |
|
H7 |
C1 |
H8 |
111.632 |
|
H9 |
C2 |
H10 |
111.632 |
|
H11 |
C3 |
H12 |
111.632 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.