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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
B3PW91/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3230 |
0.1789 |
|
-0.0000 |
1.3230 |
0.1789 |
| C2 |
-1.1458 |
-0.6615 |
0.1789 |
|
-1.1458 |
-0.6615 |
0.1789 |
| C3 |
1.1458 |
-0.6615 |
0.1789 |
|
1.1458 |
-0.6615 |
0.1789 |
| O4 |
-1.1604 |
0.6700 |
-0.2637 |
|
-1.1604 |
0.6700 |
-0.2637 |
| O5 |
1.1604 |
0.6700 |
-0.2637 |
|
1.1604 |
0.6700 |
-0.2637 |
| O6 |
0.0000 |
-1.3399 |
-0.2637 |
|
0.0000 |
-1.3399 |
-0.2637 |
| H7 |
0.0000 |
2.3239 |
-0.2458 |
|
-0.0000 |
2.3239 |
-0.2458 |
| H8 |
0.0000 |
1.3681 |
1.2821 |
|
-0.0000 |
1.3681 |
1.2821 |
| H9 |
-2.0126 |
-1.1620 |
-0.2458 |
|
-2.0126 |
-1.1619 |
-0.2458 |
| H10 |
-1.1848 |
-0.6840 |
1.2821 |
|
-1.1848 |
-0.6840 |
1.2821 |
| H11 |
2.0126 |
-1.1620 |
-0.2458 |
|
2.0126 |
-1.1619 |
-0.2458 |
| H12 |
1.1848 |
-0.6840 |
1.2821 |
|
1.1848 |
-0.6840 |
1.2821 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2915 |
2.2915 |
1.4032 |
1.4032 |
2.6995 |
1.0873 |
1.1041 |
3.2258 |
2.5786 |
3.2258 |
2.5786 |
| C2 |
2.2915 |
| 2.2915 |
1.4032 |
2.6995 |
1.4032 |
3.2258 |
2.5786 |
1.0873 |
1.1041 |
3.2258 |
2.5786 |
| C3 |
2.2915 |
2.2915 |
| 2.6995 |
1.4032 |
1.4032 |
3.2258 |
2.5786 |
3.2258 |
2.5786 |
1.0873 |
1.1041 |
| O4 |
1.4032 |
1.4032 |
2.6995 |
| 2.3208 |
2.3208 |
2.0205 |
2.0551 |
2.0205 |
2.0551 |
3.6638 |
3.1181 |
| O5 |
1.4032 |
2.6995 |
1.4032 |
2.3208 |
| 2.3208 |
2.0205 |
2.0551 |
3.6638 |
3.1181 |
2.0205 |
2.0551 |
| O6 |
2.6995 |
1.4032 |
1.4032 |
2.3208 |
2.3208 |
| 3.6638 |
3.1181 |
2.0205 |
2.0551 |
2.0205 |
2.0551 |
| H7 |
1.0873 |
3.2258 |
3.2258 |
2.0205 |
2.0205 |
3.6638 |
| 1.8022 |
4.0251 |
3.5757 |
4.0251 |
3.5757 |
| H8 |
1.1041 |
2.5786 |
2.5786 |
2.0551 |
2.0551 |
3.1181 |
1.8022 |
| 3.5757 |
2.3696 |
3.5757 |
2.3696 |
| H9 |
3.2258 |
1.0873 |
3.2258 |
2.0205 |
3.6638 |
2.0205 |
4.0251 |
3.5757 |
| 1.8022 |
4.0251 |
3.5757 |
| H10 |
2.5786 |
1.1041 |
2.5786 |
2.0551 |
3.1181 |
2.0551 |
3.5757 |
2.3696 |
1.8022 |
| 3.5757 |
2.3696 |
| H11 |
3.2258 |
3.2258 |
1.0873 |
3.6638 |
2.0205 |
2.0205 |
4.0251 |
3.5757 |
4.0251 |
3.5757 |
| 1.8022 |
| H12 |
2.5786 |
2.5786 |
1.1041 |
3.1181 |
2.0551 |
2.0551 |
3.5757 |
2.3696 |
3.5757 |
2.3696 |
1.8022 |
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Maximum atom distance is 4.0251Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.480 |
|
C1 |
O5 |
C3 |
109.480 |
|
C2 |
O6 |
C3 |
109.480 |
|
O4 |
C1 |
O5 |
111.575 |
|
O4 |
C2 |
O6 |
111.575 |
|
O5 |
C3 |
O6 |
111.575 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.770 |
|
O4 |
C1 |
H8 |
109.525 |
|
O4 |
C2 |
H9 |
107.770 |
|
O4 |
C2 |
H10 |
109.525 |
|
O5 |
C1 |
H7 |
107.770 |
|
O5 |
C1 |
H8 |
109.525 |
|
O5 |
C3 |
H11 |
107.770 |
|
O5 |
C3 |
H12 |
109.525 |
|
O6 |
C2 |
H9 |
107.770 |
|
O6 |
C2 |
H10 |
109.525 |
|
O6 |
C3 |
H11 |
107.770 |
|
O6 |
C3 |
H12 |
109.525 |
|
H7 |
C1 |
H8 |
110.655 |
|
H9 |
C2 |
H10 |
110.655 |
|
H11 |
C3 |
H12 |
110.655 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.