|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
PBEPBE/3-21G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3583 |
0.1977 |
|
1.3583 |
-0.0000 |
0.1977 |
| C2 |
-1.1763 |
-0.6791 |
0.1977 |
|
-0.6791 |
-1.1763 |
0.1977 |
| C3 |
1.1763 |
-0.6791 |
0.1977 |
|
-0.6791 |
1.1763 |
0.1977 |
| O4 |
-1.2135 |
0.7006 |
-0.2855 |
|
0.7006 |
-1.2135 |
-0.2855 |
| O5 |
1.2135 |
0.7006 |
-0.2855 |
|
0.7006 |
1.2135 |
-0.2855 |
| O6 |
0.0000 |
-1.4012 |
-0.2855 |
|
-1.4012 |
0.0000 |
-0.2855 |
| H7 |
0.0000 |
2.3740 |
-0.2154 |
|
2.3740 |
0.0000 |
-0.2154 |
| H8 |
0.0000 |
1.3642 |
1.3135 |
|
1.3642 |
-0.0000 |
1.3135 |
| H9 |
-2.0559 |
-1.1870 |
-0.2154 |
|
-1.1870 |
-2.0559 |
-0.2154 |
| H10 |
-1.1814 |
-0.6821 |
1.3135 |
|
-0.6821 |
-1.1814 |
1.3135 |
| H11 |
2.0559 |
-1.1870 |
-0.2154 |
|
-1.1870 |
2.0559 |
-0.2154 |
| H12 |
1.1814 |
-0.6821 |
1.3135 |
|
-0.6821 |
1.1814 |
1.3135 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3526 |
2.3526 |
1.4624 |
1.4624 |
2.8015 |
1.0965 |
1.1158 |
3.2978 |
2.6084 |
3.2978 |
2.6084 |
| C2 |
2.3526 |
| 2.3526 |
1.4624 |
2.8015 |
1.4624 |
3.2978 |
2.6084 |
1.0965 |
1.1158 |
3.2978 |
2.6084 |
| C3 |
2.3526 |
2.3526 |
| 2.8015 |
1.4624 |
1.4624 |
3.2978 |
2.6084 |
3.2978 |
2.6084 |
1.0965 |
1.1158 |
| O4 |
1.4624 |
1.4624 |
2.8015 |
| 2.4270 |
2.4270 |
2.0682 |
2.1142 |
2.0682 |
2.1142 |
3.7758 |
3.1944 |
| O5 |
1.4624 |
2.8015 |
1.4624 |
2.4270 |
| 2.4270 |
2.0682 |
2.1142 |
3.7758 |
3.1944 |
2.0682 |
2.1142 |
| O6 |
2.8015 |
1.4624 |
1.4624 |
2.4270 |
2.4270 |
| 3.7758 |
3.1944 |
2.0682 |
2.1142 |
2.0682 |
2.1142 |
| H7 |
1.0965 |
3.2978 |
3.2978 |
2.0682 |
2.0682 |
3.7758 |
| 1.8322 |
4.1118 |
3.6156 |
4.1118 |
3.6156 |
| H8 |
1.1158 |
2.6084 |
2.6084 |
2.1142 |
2.1142 |
3.1944 |
1.8322 |
| 3.6156 |
2.3629 |
3.6156 |
2.3629 |
| H9 |
3.2978 |
1.0965 |
3.2978 |
2.0682 |
3.7758 |
2.0682 |
4.1118 |
3.6156 |
| 1.8322 |
4.1118 |
3.6156 |
| H10 |
2.6084 |
1.1158 |
2.6084 |
2.1142 |
3.1944 |
2.1142 |
3.6156 |
2.3629 |
1.8322 |
| 3.6156 |
2.3629 |
| H11 |
3.2978 |
3.2978 |
1.0965 |
3.7758 |
2.0682 |
2.0682 |
4.1118 |
3.6156 |
4.1118 |
3.6156 |
| 1.8322 |
| H12 |
2.6084 |
2.6084 |
1.1158 |
3.1944 |
2.1142 |
2.1142 |
3.6156 |
2.3629 |
3.6156 |
2.3629 |
1.8322 |
|
Maximum atom distance is 4.1118Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
107.097 |
|
C1 |
O5 |
C3 |
107.097 |
|
C2 |
O6 |
C3 |
107.097 |
|
O4 |
C1 |
O5 |
112.157 |
|
O4 |
C2 |
O6 |
112.157 |
|
O5 |
C3 |
O6 |
112.157 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
106.983 |
|
O4 |
C1 |
H8 |
109.441 |
|
O4 |
C2 |
H9 |
106.983 |
|
O4 |
C2 |
H10 |
109.441 |
|
O5 |
C1 |
H7 |
106.983 |
|
O5 |
C1 |
H8 |
109.441 |
|
O5 |
C3 |
H11 |
106.983 |
|
O5 |
C3 |
H12 |
109.441 |
|
O6 |
C2 |
H9 |
106.983 |
|
O6 |
C2 |
H10 |
109.440 |
|
O6 |
C3 |
H11 |
106.983 |
|
O6 |
C3 |
H12 |
109.440 |
|
H7 |
C1 |
H8 |
111.827 |
|
H9 |
C2 |
H10 |
111.827 |
|
H11 |
C3 |
H12 |
111.827 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.