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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
CCSD=FULL/Def2TZVPP
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3199 |
0.1809 |
|
1.3199 |
0.0000 |
-0.1809 |
| C2 |
-1.1430 |
-0.6599 |
0.1809 |
|
-0.6599 |
1.1430 |
-0.1809 |
| C3 |
1.1430 |
-0.6599 |
0.1809 |
|
-0.6599 |
-1.1430 |
-0.1809 |
| O4 |
-1.1564 |
0.6676 |
-0.2658 |
|
0.6676 |
1.1564 |
0.2658 |
| O5 |
1.1564 |
0.6676 |
-0.2658 |
|
0.6676 |
-1.1564 |
0.2658 |
| O6 |
0.0000 |
-1.3353 |
-0.2658 |
|
-1.3353 |
-0.0000 |
0.2658 |
| H7 |
0.0000 |
2.3175 |
-0.2361 |
|
2.3175 |
-0.0000 |
0.2361 |
| H8 |
0.0000 |
1.3544 |
1.2775 |
|
1.3544 |
0.0000 |
-1.2775 |
| H9 |
-2.0070 |
-1.1588 |
-0.2361 |
|
-1.1588 |
2.0070 |
0.2361 |
| H10 |
-1.1729 |
-0.6772 |
1.2775 |
|
-0.6772 |
1.1729 |
-1.2775 |
| H11 |
2.0070 |
-1.1588 |
-0.2361 |
|
-1.1588 |
-2.0070 |
0.2361 |
| H12 |
1.1729 |
-0.6772 |
1.2775 |
|
-0.6772 |
-1.1729 |
-1.2775 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2861 |
2.2861 |
1.4008 |
1.4008 |
2.6925 |
1.0813 |
1.0972 |
3.2165 |
2.5625 |
3.2165 |
2.5625 |
| C2 |
2.2861 |
| 2.2861 |
1.4008 |
2.6925 |
1.4008 |
3.2165 |
2.5625 |
1.0813 |
1.0972 |
3.2165 |
2.5625 |
| C3 |
2.2861 |
2.2861 |
| 2.6925 |
1.4008 |
1.4008 |
3.2165 |
2.5625 |
3.2165 |
2.5625 |
1.0813 |
1.0972 |
| O4 |
1.4008 |
1.4008 |
2.6925 |
| 2.3128 |
2.3128 |
2.0150 |
2.0472 |
2.0150 |
2.0472 |
3.6529 |
3.1010 |
| O5 |
1.4008 |
2.6925 |
1.4008 |
2.3128 |
| 2.3128 |
2.0150 |
2.0472 |
3.6529 |
3.1010 |
2.0150 |
2.0472 |
| O6 |
2.6925 |
1.4008 |
1.4008 |
2.3128 |
2.3128 |
| 3.6529 |
3.1010 |
2.0150 |
2.0472 |
2.0150 |
2.0472 |
| H7 |
1.0813 |
3.2165 |
3.2165 |
2.0150 |
2.0150 |
3.6529 |
| 1.7940 |
4.0141 |
3.5546 |
4.0141 |
3.5546 |
| H8 |
1.0972 |
2.5625 |
2.5625 |
2.0472 |
2.0472 |
3.1010 |
1.7940 |
| 3.5546 |
2.3459 |
3.5546 |
2.3459 |
| H9 |
3.2165 |
1.0813 |
3.2165 |
2.0150 |
3.6529 |
2.0150 |
4.0141 |
3.5546 |
| 1.7940 |
4.0141 |
3.5546 |
| H10 |
2.5625 |
1.0972 |
2.5625 |
2.0472 |
3.1010 |
2.0472 |
3.5546 |
2.3459 |
1.7940 |
| 3.5546 |
2.3459 |
| H11 |
3.2165 |
3.2165 |
1.0813 |
3.6529 |
2.0150 |
2.0150 |
4.0141 |
3.5546 |
4.0141 |
3.5546 |
| 1.7940 |
| H12 |
2.5625 |
2.5625 |
1.0972 |
3.1010 |
2.0472 |
2.0472 |
3.5546 |
2.3459 |
3.5546 |
2.3459 |
1.7940 |
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Maximum atom distance is 4.0141Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.373 |
|
C1 |
O5 |
C3 |
109.373 |
|
C2 |
O6 |
C3 |
109.373 |
|
O4 |
C1 |
O5 |
111.285 |
|
O4 |
C2 |
O6 |
111.285 |
|
O5 |
C3 |
O6 |
111.285 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.857 |
|
O4 |
C1 |
H8 |
109.475 |
|
O4 |
C2 |
H9 |
107.857 |
|
O4 |
C2 |
H10 |
109.475 |
|
O5 |
C1 |
H7 |
107.857 |
|
O5 |
C1 |
H8 |
109.475 |
|
O5 |
C3 |
H11 |
107.857 |
|
O5 |
C3 |
H12 |
109.475 |
|
O6 |
C2 |
H9 |
107.857 |
|
O6 |
C2 |
H10 |
109.475 |
|
O6 |
C3 |
H11 |
107.857 |
|
O6 |
C3 |
H12 |
109.475 |
|
H7 |
C1 |
H8 |
110.877 |
|
H9 |
C2 |
H10 |
110.877 |
|
H11 |
C3 |
H12 |
110.877 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.