|
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
M06-2X/6-311G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.3242 |
0.1790 |
|
1.3242 |
0.0000 |
0.1790 |
C2 |
-1.1468 |
-0.6621 |
0.1790 |
|
-0.6621 |
-1.1468 |
0.1790 |
C3 |
1.1468 |
-0.6621 |
0.1790 |
|
-0.6621 |
1.1468 |
0.1790 |
O4 |
-1.1576 |
0.6683 |
-0.2633 |
|
0.6683 |
-1.1576 |
-0.2633 |
O5 |
1.1576 |
0.6683 |
-0.2633 |
|
0.6683 |
1.1576 |
-0.2633 |
O6 |
0.0000 |
-1.3367 |
-0.2633 |
|
-1.3367 |
-0.0000 |
-0.2633 |
H7 |
0.0000 |
2.3221 |
-0.2489 |
|
2.3221 |
-0.0000 |
-0.2489 |
H8 |
0.0000 |
1.3657 |
1.2815 |
|
1.3657 |
0.0000 |
1.2815 |
H9 |
-2.0110 |
-1.1611 |
-0.2489 |
|
-1.1611 |
-2.0110 |
-0.2489 |
H10 |
-1.1827 |
-0.6829 |
1.2815 |
|
-0.6829 |
-1.1827 |
1.2815 |
H11 |
2.0110 |
-1.1611 |
-0.2489 |
|
-1.1611 |
2.0110 |
-0.2489 |
H12 |
1.1827 |
-0.6829 |
1.2815 |
|
-0.6829 |
1.1827 |
1.2815 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
| 2.2935 |
2.2935 |
1.4021 |
1.4021 |
2.6973 |
1.0858 |
1.1033 |
3.2255 |
2.5773 |
3.2255 |
2.5773 |
C2 |
2.2935 |
| 2.2935 |
1.4021 |
2.6973 |
1.4021 |
3.2255 |
2.5773 |
1.0858 |
1.1033 |
3.2255 |
2.5773 |
C3 |
2.2935 |
2.2935 |
| 2.6973 |
1.4021 |
1.4021 |
3.2255 |
2.5773 |
3.2255 |
2.5773 |
1.0858 |
1.1033 |
O4 |
1.4021 |
1.4021 |
2.6973 |
| 2.3152 |
2.3152 |
2.0187 |
2.0525 |
2.0187 |
2.0525 |
3.6588 |
3.1128 |
O5 |
1.4021 |
2.6973 |
1.4021 |
2.3152 |
| 2.3152 |
2.0187 |
2.0525 |
3.6588 |
3.1128 |
2.0187 |
2.0525 |
O6 |
2.6973 |
1.4021 |
1.4021 |
2.3152 |
2.3152 |
| 3.6588 |
3.1128 |
2.0187 |
2.0525 |
2.0187 |
2.0525 |
H7 |
1.0858 |
3.2255 |
3.2255 |
2.0187 |
2.0187 |
3.6588 |
| 1.8047 |
4.0220 |
3.5737 |
4.0220 |
3.5737 |
H8 |
1.1033 |
2.5773 |
2.5773 |
2.0525 |
2.0525 |
3.1128 |
1.8047 |
| 3.5737 |
2.3655 |
3.5737 |
2.3655 |
H9 |
3.2255 |
1.0858 |
3.2255 |
2.0187 |
3.6588 |
2.0187 |
4.0220 |
3.5737 |
| 1.8047 |
4.0220 |
3.5736 |
H10 |
2.5773 |
1.1033 |
2.5773 |
2.0525 |
3.1128 |
2.0525 |
3.5737 |
2.3655 |
1.8047 |
| 3.5736 |
2.3655 |
H11 |
3.2255 |
3.2255 |
1.0858 |
3.6588 |
2.0187 |
2.0187 |
4.0220 |
3.5737 |
4.0220 |
3.5736 |
| 1.8047 |
H12 |
2.5773 |
2.5773 |
1.1033 |
3.1128 |
2.0525 |
2.0525 |
3.5737 |
2.3655 |
3.5736 |
2.3655 |
1.8047 |
|
Maximum atom distance is 4.0220Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
C2 |
109.752 |
|
C1 |
O5 |
C3 |
109.752 |
C2 |
O6 |
C3 |
109.752 |
|
O4 |
C1 |
O5 |
111.305 |
O4 |
C2 |
O6 |
111.305 |
|
O5 |
C3 |
O6 |
111.305 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O4 |
C1 |
H7 |
107.792 |
|
O4 |
C1 |
H8 |
109.444 |
O4 |
C2 |
H9 |
107.792 |
|
O4 |
C2 |
H10 |
109.444 |
O5 |
C1 |
H7 |
107.792 |
|
O5 |
C1 |
H8 |
109.444 |
O5 |
C3 |
H11 |
107.792 |
|
O5 |
C3 |
H12 |
109.444 |
O6 |
C2 |
H9 |
107.792 |
|
O6 |
C2 |
H10 |
109.444 |
O6 |
C3 |
H11 |
107.792 |
|
O6 |
C3 |
H12 |
109.444 |
H7 |
C1 |
H8 |
111.052 |
|
H9 |
C2 |
H10 |
111.052 |
H11 |
C3 |
H12 |
111.052 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.