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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/6-311G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3211 |
0.1825 |
|
-0.0000 |
-1.3211 |
-0.1825 |
| C2 |
-1.1441 |
-0.6605 |
0.1825 |
|
-1.1441 |
0.6605 |
-0.1825 |
| C3 |
1.1441 |
-0.6605 |
0.1825 |
|
1.1441 |
0.6605 |
-0.1825 |
| O4 |
-1.1621 |
0.6709 |
-0.2680 |
|
-1.1621 |
-0.6709 |
0.2680 |
| O5 |
1.1621 |
0.6709 |
-0.2680 |
|
1.1621 |
-0.6709 |
0.2680 |
| O6 |
0.0000 |
-1.3419 |
-0.2680 |
|
0.0000 |
1.3419 |
0.2680 |
| H7 |
0.0000 |
2.3252 |
-0.2381 |
|
-0.0000 |
-2.3252 |
0.2381 |
| H8 |
0.0000 |
1.3546 |
1.2875 |
|
-0.0000 |
-1.3546 |
-1.2875 |
| H9 |
-2.0137 |
-1.1626 |
-0.2381 |
|
-2.0137 |
1.1626 |
0.2381 |
| H10 |
-1.1731 |
-0.6773 |
1.2875 |
|
-1.1731 |
0.6773 |
-1.2875 |
| H11 |
2.0137 |
-1.1626 |
-0.2381 |
|
2.0137 |
1.1626 |
0.2381 |
| H12 |
1.1731 |
-0.6773 |
1.2875 |
|
1.1731 |
0.6773 |
-1.2875 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2882 |
2.2882 |
1.4057 |
1.4057 |
2.7008 |
1.0886 |
1.1055 |
3.2249 |
2.5672 |
3.2249 |
2.5672 |
| C2 |
2.2882 |
| 2.2882 |
1.4057 |
2.7008 |
1.4057 |
3.2249 |
2.5672 |
1.0886 |
1.1055 |
3.2249 |
2.5672 |
| C3 |
2.2882 |
2.2882 |
| 2.7008 |
1.4057 |
1.4057 |
3.2249 |
2.5672 |
3.2249 |
2.5672 |
1.0886 |
1.1055 |
| O4 |
1.4057 |
1.4057 |
2.7008 |
| 2.3242 |
2.3242 |
2.0218 |
2.0585 |
2.0218 |
2.0585 |
3.6672 |
3.1129 |
| O5 |
1.4057 |
2.7008 |
1.4057 |
2.3242 |
| 2.3242 |
2.0218 |
2.0585 |
3.6672 |
3.1129 |
2.0218 |
2.0585 |
| O6 |
2.7008 |
1.4057 |
1.4057 |
2.3242 |
2.3242 |
| 3.6672 |
3.1129 |
2.0218 |
2.0585 |
2.0218 |
2.0585 |
| H7 |
1.0886 |
3.2249 |
3.2249 |
2.0218 |
2.0218 |
3.6672 |
| 1.8082 |
4.0273 |
3.5662 |
4.0273 |
3.5662 |
| H8 |
1.1055 |
2.5672 |
2.5672 |
2.0585 |
2.0585 |
3.1129 |
1.8082 |
| 3.5662 |
2.3462 |
3.5662 |
2.3462 |
| H9 |
3.2249 |
1.0886 |
3.2249 |
2.0218 |
3.6672 |
2.0218 |
4.0273 |
3.5662 |
| 1.8082 |
4.0273 |
3.5662 |
| H10 |
2.5672 |
1.1055 |
2.5672 |
2.0585 |
3.1129 |
2.0585 |
3.5662 |
2.3462 |
1.8082 |
| 3.5662 |
2.3462 |
| H11 |
3.2249 |
3.2249 |
1.0886 |
3.6672 |
2.0218 |
2.0218 |
4.0273 |
3.5662 |
4.0273 |
3.5662 |
| 1.8082 |
| H12 |
2.5672 |
2.5672 |
1.1055 |
3.1129 |
2.0585 |
2.0585 |
3.5662 |
2.3462 |
3.5662 |
2.3462 |
1.8082 |
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Maximum atom distance is 4.0273Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
108.950 |
|
C1 |
O5 |
C3 |
108.950 |
|
C2 |
O6 |
C3 |
108.950 |
|
O4 |
C1 |
O5 |
111.517 |
|
O4 |
C2 |
O6 |
111.517 |
|
O5 |
C3 |
O6 |
111.517 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.623 |
|
O4 |
C1 |
H8 |
109.533 |
|
O4 |
C2 |
H9 |
107.623 |
|
O4 |
C2 |
H10 |
109.533 |
|
O5 |
C1 |
H7 |
107.623 |
|
O5 |
C1 |
H8 |
109.533 |
|
O5 |
C3 |
H11 |
107.623 |
|
O5 |
C3 |
H12 |
109.533 |
|
O6 |
C2 |
H9 |
107.623 |
|
O6 |
C2 |
H10 |
109.533 |
|
O6 |
C3 |
H11 |
107.623 |
|
O6 |
C3 |
H12 |
109.533 |
|
H7 |
C1 |
H8 |
110.992 |
|
H9 |
C2 |
H10 |
110.992 |
|
H11 |
C3 |
H12 |
110.992 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.