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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
B2PLYP=FULL/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3264 |
0.1810 |
|
1.2985 |
-0.2708 |
0.1810 |
| C2 |
-1.1487 |
-0.6632 |
0.1810 |
|
-0.8838 |
-0.9891 |
0.1810 |
| C3 |
1.1487 |
-0.6632 |
0.1810 |
|
-0.4147 |
1.2599 |
0.1810 |
| O4 |
-1.1659 |
0.6732 |
-0.2665 |
|
0.4209 |
-1.2788 |
-0.2665 |
| O5 |
1.1659 |
0.6732 |
-0.2665 |
|
0.8970 |
1.0039 |
-0.2665 |
| O6 |
0.0000 |
-1.3463 |
-0.2665 |
|
-1.3179 |
0.2749 |
-0.2665 |
| H7 |
0.0000 |
2.3342 |
-0.2466 |
|
2.2850 |
-0.4766 |
-0.2466 |
| H8 |
0.0000 |
1.3712 |
1.2923 |
|
1.3423 |
-0.2800 |
1.2923 |
| H9 |
-2.0215 |
-1.1671 |
-0.2466 |
|
-1.5553 |
-1.7406 |
-0.2466 |
| H10 |
-1.1875 |
-0.6856 |
1.2923 |
|
-0.9136 |
-1.0225 |
1.2923 |
| H11 |
2.0215 |
-1.1671 |
-0.2466 |
|
-0.7298 |
2.2172 |
-0.2466 |
| H12 |
1.1875 |
-0.6856 |
1.2923 |
|
-0.4287 |
1.3024 |
1.2923 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2974 |
2.2974 |
1.4094 |
1.4094 |
2.7099 |
1.0948 |
1.1122 |
3.2383 |
2.5871 |
3.2383 |
2.5871 |
| C2 |
2.2974 |
| 2.2974 |
1.4094 |
2.7099 |
1.4094 |
3.2383 |
2.5871 |
1.0948 |
1.1122 |
3.2383 |
2.5871 |
| C3 |
2.2974 |
2.2974 |
| 2.7099 |
1.4094 |
1.4094 |
3.2383 |
2.5871 |
3.2383 |
2.5871 |
1.0948 |
1.1122 |
| O4 |
1.4094 |
1.4094 |
2.7099 |
| 2.3319 |
2.3319 |
2.0295 |
2.0679 |
2.0295 |
2.0679 |
3.6806 |
3.1328 |
| O5 |
1.4094 |
2.7099 |
1.4094 |
2.3319 |
| 2.3319 |
2.0295 |
2.0679 |
3.6806 |
3.1328 |
2.0295 |
2.0679 |
| O6 |
2.7099 |
1.4094 |
1.4094 |
2.3319 |
2.3319 |
| 3.6806 |
3.1328 |
2.0295 |
2.0679 |
2.0295 |
2.0679 |
| H7 |
1.0948 |
3.2383 |
3.2383 |
2.0295 |
2.0295 |
3.6806 |
| 1.8154 |
4.0430 |
3.5913 |
4.0430 |
3.5913 |
| H8 |
1.1122 |
2.5871 |
2.5871 |
2.0679 |
2.0679 |
3.1328 |
1.8154 |
| 3.5913 |
2.3749 |
3.5913 |
2.3749 |
| H9 |
3.2383 |
1.0948 |
3.2383 |
2.0295 |
3.6806 |
2.0295 |
4.0430 |
3.5913 |
| 1.8154 |
4.0430 |
3.5913 |
| H10 |
2.5871 |
1.1122 |
2.5871 |
2.0679 |
3.1328 |
2.0679 |
3.5913 |
2.3749 |
1.8154 |
| 3.5913 |
2.3749 |
| H11 |
3.2383 |
3.2383 |
1.0948 |
3.6806 |
2.0295 |
2.0295 |
4.0430 |
3.5913 |
4.0430 |
3.5913 |
| 1.8154 |
| H12 |
2.5871 |
2.5871 |
1.1122 |
3.1328 |
2.0679 |
2.0679 |
3.5913 |
2.3749 |
3.5913 |
2.3749 |
1.8154 |
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Maximum atom distance is 4.0430Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.181 |
|
C1 |
O5 |
C3 |
109.181 |
|
C2 |
O6 |
C3 |
109.181 |
|
O4 |
C1 |
O5 |
111.637 |
|
O4 |
C2 |
O6 |
111.637 |
|
O5 |
C3 |
O6 |
111.637 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.617 |
|
O4 |
C1 |
H8 |
109.628 |
|
O4 |
C2 |
H9 |
107.617 |
|
O4 |
C2 |
H10 |
109.628 |
|
O5 |
C1 |
H7 |
107.617 |
|
O5 |
C1 |
H8 |
109.628 |
|
O5 |
C3 |
H11 |
107.617 |
|
O5 |
C3 |
H12 |
109.628 |
|
O6 |
C2 |
H9 |
107.617 |
|
O6 |
C2 |
H10 |
109.628 |
|
O6 |
C3 |
H11 |
107.617 |
|
O6 |
C3 |
H12 |
109.628 |
|
H7 |
C1 |
H8 |
110.686 |
|
H9 |
C2 |
H10 |
110.685 |
|
H11 |
C3 |
H12 |
110.685 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.