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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(T)=FULL/6-31+G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3341 |
0.1854 |
|
0.0000 |
1.3341 |
0.1854 |
| C2 |
-1.1554 |
-0.6671 |
0.1854 |
|
-1.1554 |
-0.6671 |
0.1854 |
| C3 |
1.1554 |
-0.6671 |
0.1854 |
|
1.1554 |
-0.6671 |
0.1854 |
| O4 |
-1.1690 |
0.6749 |
-0.2702 |
|
-1.1690 |
0.6749 |
-0.2702 |
| O5 |
1.1690 |
0.6749 |
-0.2702 |
|
1.1690 |
0.6749 |
-0.2702 |
| O6 |
0.0000 |
-1.3498 |
-0.2702 |
|
0.0000 |
-1.3498 |
-0.2702 |
| H7 |
0.0000 |
2.3335 |
-0.2371 |
|
0.0000 |
2.3335 |
-0.2371 |
| H8 |
0.0000 |
1.3622 |
1.2864 |
|
0.0000 |
1.3622 |
1.2864 |
| H9 |
-2.0209 |
-1.1668 |
-0.2371 |
|
-2.0209 |
-1.1668 |
-0.2371 |
| H10 |
-1.1797 |
-0.6811 |
1.2864 |
|
-1.1797 |
-0.6811 |
1.2864 |
| H11 |
2.0209 |
-1.1668 |
-0.2371 |
|
2.0209 |
-1.1668 |
-0.2371 |
| H12 |
1.1797 |
-0.6811 |
1.2864 |
|
1.1797 |
-0.6811 |
1.2864 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3107 |
2.3107 |
1.4173 |
1.4173 |
2.7223 |
1.0850 |
1.1014 |
3.2430 |
2.5817 |
3.2430 |
2.5817 |
| C2 |
2.3107 |
| 2.3108 |
1.4173 |
2.7223 |
1.4173 |
3.2430 |
2.5817 |
1.0850 |
1.1014 |
3.2430 |
2.5817 |
| C3 |
2.3107 |
2.3108 |
| 2.7223 |
1.4173 |
1.4173 |
3.2430 |
2.5817 |
3.2430 |
2.5817 |
1.0850 |
1.1014 |
| O4 |
1.4173 |
1.4173 |
2.7223 |
| 2.3380 |
2.3380 |
2.0294 |
2.0644 |
2.0294 |
2.0644 |
3.6835 |
3.1270 |
| O5 |
1.4173 |
2.7223 |
1.4173 |
2.3380 |
| 2.3380 |
2.0294 |
2.0644 |
3.6835 |
3.1270 |
2.0294 |
2.0644 |
| O6 |
2.7223 |
1.4173 |
1.4173 |
2.3380 |
2.3380 |
| 3.6835 |
3.1270 |
2.0294 |
2.0644 |
2.0294 |
2.0644 |
| H7 |
1.0850 |
3.2430 |
3.2430 |
2.0294 |
2.0294 |
3.6835 |
| 1.8068 |
4.0418 |
3.5778 |
4.0418 |
3.5778 |
| H8 |
1.1014 |
2.5817 |
2.5817 |
2.0644 |
2.0644 |
3.1270 |
1.8068 |
| 3.5778 |
2.3593 |
3.5778 |
2.3593 |
| H9 |
3.2430 |
1.0850 |
3.2430 |
2.0294 |
3.6835 |
2.0294 |
4.0418 |
3.5778 |
| 1.8068 |
4.0418 |
3.5778 |
| H10 |
2.5817 |
1.1014 |
2.5817 |
2.0644 |
3.1270 |
2.0644 |
3.5778 |
2.3593 |
1.8068 |
| 3.5778 |
2.3594 |
| H11 |
3.2430 |
3.2430 |
1.0850 |
3.6835 |
2.0294 |
2.0294 |
4.0418 |
3.5778 |
4.0418 |
3.5778 |
| 1.8068 |
| H12 |
2.5817 |
2.5817 |
1.1014 |
3.1270 |
2.0644 |
2.0644 |
3.5778 |
2.3593 |
3.5778 |
2.3594 |
1.8068 |
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Maximum atom distance is 4.0418Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.219 |
|
C1 |
O5 |
C3 |
109.219 |
|
C2 |
O6 |
C3 |
109.219 |
|
O4 |
C1 |
O5 |
111.143 |
|
O4 |
C2 |
O6 |
111.143 |
|
O5 |
C3 |
O6 |
111.143 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.654 |
|
O4 |
C1 |
H8 |
109.461 |
|
O4 |
C2 |
H9 |
107.654 |
|
O4 |
C2 |
H10 |
109.461 |
|
O5 |
C1 |
H7 |
107.654 |
|
O5 |
C1 |
H8 |
109.461 |
|
O5 |
C3 |
H11 |
107.654 |
|
O5 |
C3 |
H12 |
109.461 |
|
O6 |
C2 |
H9 |
107.654 |
|
O6 |
C2 |
H10 |
109.461 |
|
O6 |
C3 |
H11 |
107.654 |
|
O6 |
C3 |
H12 |
109.461 |
|
H7 |
C1 |
H8 |
111.455 |
|
H9 |
C2 |
H10 |
111.455 |
|
H11 |
C3 |
H12 |
111.455 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.