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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
B97D3/aug-cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3390 |
0.1837 |
|
1.3390 |
0.0000 |
-0.1837 |
| C2 |
-1.1596 |
-0.6695 |
0.1837 |
|
-0.6695 |
1.1596 |
-0.1837 |
| C3 |
1.1596 |
-0.6695 |
0.1837 |
|
-0.6695 |
-1.1596 |
-0.1837 |
| O4 |
-1.1757 |
0.6788 |
-0.2684 |
|
0.6788 |
1.1757 |
0.2684 |
| O5 |
1.1757 |
0.6788 |
-0.2684 |
|
0.6788 |
-1.1757 |
0.2684 |
| O6 |
0.0000 |
-1.3575 |
-0.2684 |
|
-1.3575 |
-0.0000 |
0.2684 |
| H7 |
0.0000 |
2.3459 |
-0.2515 |
|
2.3459 |
-0.0000 |
0.2515 |
| H8 |
0.0000 |
1.3772 |
1.2966 |
|
1.3772 |
0.0000 |
-1.2966 |
| H9 |
-2.0316 |
-1.1730 |
-0.2515 |
|
-1.1730 |
2.0316 |
0.2515 |
| H10 |
-1.1927 |
-0.6886 |
1.2966 |
|
-0.6886 |
1.1927 |
-1.2966 |
| H11 |
2.0316 |
-1.1730 |
-0.2515 |
|
-1.1730 |
-2.0316 |
0.2515 |
| H12 |
1.1927 |
-0.6886 |
1.2966 |
|
-0.6886 |
-1.1927 |
-1.2966 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3192 |
2.3192 |
1.4221 |
1.4221 |
2.7342 |
1.0969 |
1.1136 |
3.2599 |
2.6023 |
3.2599 |
2.6023 |
| C2 |
2.3192 |
| 2.3192 |
1.4221 |
2.7342 |
1.4221 |
3.2599 |
2.6023 |
1.0969 |
1.1136 |
3.2599 |
2.6023 |
| C3 |
2.3192 |
2.3192 |
| 2.7342 |
1.4221 |
1.4221 |
3.2599 |
2.6023 |
3.2599 |
2.6023 |
1.0969 |
1.1136 |
| O4 |
1.4221 |
1.4221 |
2.7342 |
| 2.3513 |
2.3513 |
2.0401 |
2.0783 |
2.0401 |
2.0783 |
3.7035 |
3.1508 |
| O5 |
1.4221 |
2.7342 |
1.4221 |
2.3513 |
| 2.3513 |
2.0401 |
2.0783 |
3.7035 |
3.1508 |
2.0401 |
2.0783 |
| O6 |
2.7342 |
1.4221 |
1.4221 |
2.3513 |
2.3513 |
| 3.7035 |
3.1508 |
2.0401 |
2.0783 |
2.0401 |
2.0783 |
| H7 |
1.0969 |
3.2599 |
3.2599 |
2.0401 |
2.0401 |
3.7035 |
| 1.8262 |
4.0633 |
3.6093 |
4.0633 |
3.6093 |
| H8 |
1.1136 |
2.6023 |
2.6023 |
2.0783 |
2.0783 |
3.1508 |
1.8262 |
| 3.6093 |
2.3853 |
3.6093 |
2.3853 |
| H9 |
3.2599 |
1.0969 |
3.2599 |
2.0401 |
3.7035 |
2.0401 |
4.0633 |
3.6093 |
| 1.8262 |
4.0633 |
3.6093 |
| H10 |
2.6023 |
1.1136 |
2.6023 |
2.0783 |
3.1508 |
2.0783 |
3.6093 |
2.3853 |
1.8262 |
| 3.6093 |
2.3853 |
| H11 |
3.2599 |
3.2599 |
1.0969 |
3.7035 |
2.0401 |
2.0401 |
4.0633 |
3.6093 |
4.0633 |
3.6093 |
| 1.8262 |
| H12 |
2.6023 |
2.6023 |
1.1136 |
3.1508 |
2.0783 |
2.0783 |
3.6093 |
2.3853 |
3.6093 |
2.3853 |
1.8262 |
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Maximum atom distance is 4.0633Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.254 |
|
C1 |
O5 |
C3 |
109.254 |
|
C2 |
O6 |
C3 |
109.254 |
|
O4 |
C1 |
O5 |
111.523 |
|
O4 |
C2 |
O6 |
111.523 |
|
O5 |
C3 |
O6 |
111.523 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.463 |
|
O4 |
C1 |
H8 |
109.487 |
|
O4 |
C2 |
H9 |
107.462 |
|
O4 |
C2 |
H10 |
109.487 |
|
O5 |
C1 |
H7 |
107.463 |
|
O5 |
C1 |
H8 |
109.487 |
|
O5 |
C3 |
H11 |
107.462 |
|
O5 |
C3 |
H12 |
109.487 |
|
O6 |
C2 |
H9 |
107.462 |
|
O6 |
C2 |
H10 |
109.487 |
|
O6 |
C3 |
H11 |
107.462 |
|
O6 |
C3 |
H12 |
109.487 |
|
H7 |
C1 |
H8 |
111.405 |
|
H9 |
C2 |
H10 |
111.405 |
|
H11 |
C3 |
H12 |
111.405 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.