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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
HF/3-21G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3695 |
0.1701 |
|
1.3695 |
0.0000 |
-0.1701 |
| C2 |
-1.1860 |
-0.6848 |
0.1701 |
|
-0.6848 |
1.1860 |
-0.1701 |
| C3 |
1.1860 |
-0.6848 |
0.1701 |
|
-0.6848 |
-1.1860 |
-0.1701 |
| O4 |
-1.1763 |
0.6791 |
-0.2459 |
|
0.6791 |
1.1763 |
0.2459 |
| O5 |
1.1763 |
0.6791 |
-0.2459 |
|
0.6791 |
-1.1763 |
0.2459 |
| O6 |
0.0000 |
-1.3582 |
-0.2459 |
|
-1.3582 |
-0.0000 |
0.2459 |
| H7 |
0.0000 |
2.3302 |
-0.3051 |
|
2.3302 |
-0.0000 |
0.3051 |
| H8 |
0.0000 |
1.4656 |
1.2518 |
|
1.4656 |
0.0000 |
-1.2518 |
| H9 |
-2.0180 |
-1.1651 |
-0.3051 |
|
-1.1651 |
2.0180 |
0.3051 |
| H10 |
-1.2692 |
-0.7328 |
1.2518 |
|
-0.7328 |
1.2692 |
-1.2518 |
| H11 |
2.0180 |
-1.1651 |
-0.3051 |
|
-1.1651 |
-2.0180 |
0.3051 |
| H12 |
1.2692 |
-0.7328 |
1.2518 |
|
-0.7328 |
-1.2692 |
-1.2518 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3721 |
2.3721 |
1.4260 |
1.4260 |
2.7593 |
1.0718 |
1.0859 |
3.2745 |
2.6834 |
3.2745 |
2.6834 |
| C2 |
2.3721 |
| 2.3721 |
1.4260 |
2.7593 |
1.4260 |
3.2745 |
2.6834 |
1.0718 |
1.0859 |
3.2745 |
2.6834 |
| C3 |
2.3721 |
2.3721 |
| 2.7593 |
1.4260 |
1.4260 |
3.2745 |
2.6834 |
3.2745 |
2.6834 |
1.0718 |
1.0859 |
| O4 |
1.4260 |
1.4260 |
2.7593 |
| 2.3525 |
2.3525 |
2.0281 |
2.0604 |
2.0281 |
2.0604 |
3.6889 |
3.1964 |
| O5 |
1.4260 |
2.7593 |
1.4260 |
2.3525 |
| 2.3525 |
2.0281 |
2.0604 |
3.6889 |
3.1964 |
2.0281 |
2.0604 |
| O6 |
2.7593 |
1.4260 |
1.4260 |
2.3525 |
2.3525 |
| 3.6889 |
3.1964 |
2.0281 |
2.0604 |
2.0281 |
2.0604 |
| H7 |
1.0718 |
3.2745 |
3.2745 |
2.0281 |
2.0281 |
3.6889 |
| 1.7808 |
4.0359 |
3.6628 |
4.0359 |
3.6628 |
| H8 |
1.0859 |
2.6834 |
2.6834 |
2.0604 |
2.0604 |
3.1964 |
1.7808 |
| 3.6628 |
2.5384 |
3.6628 |
2.5384 |
| H9 |
3.2745 |
1.0718 |
3.2745 |
2.0281 |
3.6889 |
2.0281 |
4.0359 |
3.6628 |
| 1.7808 |
4.0359 |
3.6628 |
| H10 |
2.6834 |
1.0859 |
2.6834 |
2.0604 |
3.1964 |
2.0604 |
3.6628 |
2.5384 |
1.7808 |
| 3.6628 |
2.5384 |
| H11 |
3.2745 |
3.2745 |
1.0718 |
3.6889 |
2.0281 |
2.0281 |
4.0359 |
3.6628 |
4.0359 |
3.6628 |
| 1.7808 |
| H12 |
2.6834 |
2.6834 |
1.0859 |
3.1964 |
2.0604 |
2.0604 |
3.6628 |
2.5384 |
3.6628 |
2.5384 |
1.7808 |
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Maximum atom distance is 4.0359Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
112.557 |
|
C1 |
O5 |
C3 |
112.557 |
|
C2 |
O6 |
C3 |
112.557 |
|
O4 |
C1 |
O5 |
111.154 |
|
O4 |
C2 |
O6 |
111.154 |
|
O5 |
C3 |
O6 |
111.154 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.733 |
|
O4 |
C1 |
H8 |
109.479 |
|
O4 |
C2 |
H9 |
107.733 |
|
O4 |
C2 |
H10 |
109.479 |
|
O5 |
C1 |
H7 |
107.733 |
|
O5 |
C1 |
H8 |
109.479 |
|
O5 |
C3 |
H11 |
107.733 |
|
O5 |
C3 |
H12 |
109.479 |
|
O6 |
C2 |
H9 |
107.733 |
|
O6 |
C2 |
H10 |
109.479 |
|
O6 |
C3 |
H11 |
107.733 |
|
O6 |
C3 |
H12 |
109.479 |
|
H7 |
C1 |
H8 |
111.248 |
|
H9 |
C2 |
H10 |
111.248 |
|
H11 |
C3 |
H12 |
111.248 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.