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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
QCISD/3-21G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3723 |
0.1908 |
|
1.3636 |
-0.1544 |
0.1908 |
| C2 |
-1.1885 |
-0.6862 |
0.1908 |
|
-0.8155 |
-1.1037 |
0.1908 |
| C3 |
1.1885 |
-0.6862 |
0.1908 |
|
-0.5481 |
1.2581 |
0.1908 |
| O4 |
-1.2099 |
0.6985 |
-0.2743 |
|
0.5579 |
-1.2808 |
-0.2743 |
| O5 |
1.2099 |
0.6985 |
-0.2743 |
|
0.8302 |
1.1236 |
-0.2743 |
| O6 |
0.0000 |
-1.3970 |
-0.2743 |
|
-1.3882 |
0.1572 |
-0.2743 |
| H7 |
0.0000 |
2.3708 |
-0.2466 |
|
2.3557 |
-0.2668 |
-0.2466 |
| H8 |
0.0000 |
1.4099 |
1.2964 |
|
1.4009 |
-0.1587 |
1.2964 |
| H9 |
-2.0532 |
-1.1854 |
-0.2466 |
|
-1.4089 |
-1.9067 |
-0.2466 |
| H10 |
-1.2210 |
-0.7049 |
1.2964 |
|
-0.8379 |
-1.1339 |
1.2964 |
| H11 |
2.0532 |
-1.1854 |
-0.2466 |
|
-0.9468 |
2.1735 |
-0.2466 |
| H12 |
1.2210 |
-0.7049 |
1.2964 |
|
-0.5631 |
1.2926 |
1.2964 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3769 |
2.3769 |
1.4609 |
1.4609 |
2.8081 |
1.0901 |
1.1063 |
3.3089 |
2.6511 |
3.3089 |
2.6511 |
| C2 |
2.3769 |
| 2.3769 |
1.4609 |
2.8081 |
1.4609 |
3.3089 |
2.6511 |
1.0901 |
1.1063 |
3.3089 |
2.6511 |
| C3 |
2.3769 |
2.3769 |
| 2.8081 |
1.4609 |
1.4609 |
3.3089 |
2.6511 |
3.3089 |
2.6511 |
1.0901 |
1.1063 |
| O4 |
1.4609 |
1.4609 |
2.8081 |
| 2.4197 |
2.4197 |
2.0642 |
2.1065 |
2.0642 |
2.1065 |
3.7679 |
3.2165 |
| O5 |
1.4609 |
2.8081 |
1.4609 |
2.4197 |
| 2.4197 |
2.0642 |
2.1065 |
3.7679 |
3.2165 |
2.0642 |
2.1065 |
| O6 |
2.8081 |
1.4609 |
1.4609 |
2.4197 |
2.4197 |
| 3.7679 |
3.2165 |
2.0642 |
2.1065 |
2.0642 |
2.1065 |
| H7 |
1.0901 |
3.3089 |
3.3089 |
2.0642 |
2.0642 |
3.7679 |
| 1.8178 |
4.1064 |
3.6513 |
4.1064 |
3.6513 |
| H8 |
1.1063 |
2.6511 |
2.6511 |
2.1065 |
2.1065 |
3.2165 |
1.8178 |
| 3.6513 |
2.4420 |
3.6513 |
2.4420 |
| H9 |
3.3089 |
1.0901 |
3.3089 |
2.0642 |
3.7679 |
2.0642 |
4.1064 |
3.6513 |
| 1.8178 |
4.1064 |
3.6513 |
| H10 |
2.6511 |
1.1063 |
2.6511 |
2.1065 |
3.2165 |
2.1065 |
3.6513 |
2.4420 |
1.8178 |
| 3.6513 |
2.4420 |
| H11 |
3.3089 |
3.3089 |
1.0901 |
3.7679 |
2.0642 |
2.0642 |
4.1064 |
3.6513 |
4.1064 |
3.6513 |
| 1.8178 |
| H12 |
2.6511 |
2.6511 |
1.1063 |
3.2165 |
2.1065 |
2.1065 |
3.6513 |
2.4420 |
3.6513 |
2.4420 |
1.8178 |
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Maximum atom distance is 4.1064Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
108.886 |
|
C1 |
O5 |
C3 |
108.886 |
|
C2 |
O6 |
C3 |
108.886 |
|
O4 |
C1 |
O5 |
111.826 |
|
O4 |
C2 |
O6 |
111.826 |
|
O5 |
C3 |
O6 |
111.826 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.141 |
|
O4 |
C1 |
H8 |
109.503 |
|
O4 |
C2 |
H9 |
107.141 |
|
O4 |
C2 |
H10 |
109.503 |
|
O5 |
C1 |
H7 |
107.141 |
|
O5 |
C1 |
H8 |
109.503 |
|
O5 |
C3 |
H11 |
107.141 |
|
O5 |
C3 |
H12 |
109.503 |
|
O6 |
C2 |
H9 |
107.141 |
|
O6 |
C2 |
H10 |
109.503 |
|
O6 |
C3 |
H11 |
107.141 |
|
O6 |
C3 |
H12 |
109.503 |
|
H7 |
C1 |
H8 |
111.710 |
|
H9 |
C2 |
H10 |
111.710 |
|
H11 |
C3 |
H12 |
111.710 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.