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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
B2PLYP/6-31G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.3757 |
0.1855 |
|
1.3757 |
-0.0000 |
0.1855 |
C2 |
-1.1914 |
-0.6879 |
0.1855 |
|
-0.6879 |
-1.1914 |
0.1855 |
C3 |
1.1914 |
-0.6879 |
0.1855 |
|
-0.6879 |
1.1914 |
0.1855 |
O4 |
-1.1989 |
0.6922 |
-0.2660 |
|
0.6922 |
-1.1989 |
-0.2660 |
O5 |
1.1989 |
0.6922 |
-0.2660 |
|
0.6922 |
1.1989 |
-0.2660 |
O6 |
0.0000 |
-1.3843 |
-0.2660 |
|
-1.3843 |
0.0000 |
-0.2660 |
H7 |
0.0000 |
2.3587 |
-0.2712 |
|
2.3587 |
0.0000 |
-0.2712 |
H8 |
0.0000 |
1.4289 |
1.2858 |
|
1.4289 |
-0.0000 |
1.2858 |
H9 |
-2.0427 |
-1.1793 |
-0.2712 |
|
-1.1793 |
-2.0427 |
-0.2712 |
H10 |
-1.2374 |
-0.7144 |
1.2858 |
|
-0.7144 |
-1.2374 |
1.2858 |
H11 |
2.0427 |
-1.1793 |
-0.2712 |
|
-1.1793 |
2.0427 |
-0.2712 |
H12 |
1.2374 |
-0.7144 |
1.2858 |
|
-0.7144 |
1.2374 |
1.2858 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
| 2.3828 |
2.3828 |
1.4520 |
1.4520 |
2.7967 |
1.0839 |
1.1016 |
3.3029 |
2.6666 |
3.3029 |
2.6666 |
C2 |
2.3828 |
| 2.3828 |
1.4520 |
2.7967 |
1.4520 |
3.3029 |
2.6666 |
1.0839 |
1.1016 |
3.3029 |
2.6666 |
C3 |
2.3828 |
2.3828 |
| 2.7967 |
1.4520 |
1.4520 |
3.3029 |
2.6666 |
3.3029 |
2.6666 |
1.0839 |
1.1016 |
O4 |
1.4520 |
1.4520 |
2.7967 |
| 2.3977 |
2.3977 |
2.0529 |
2.0948 |
2.0529 |
2.0948 |
3.7430 |
3.2128 |
O5 |
1.4520 |
2.7967 |
1.4520 |
2.3977 |
| 2.3977 |
2.0529 |
2.0948 |
3.7430 |
3.2128 |
2.0529 |
2.0948 |
O6 |
2.7967 |
1.4520 |
1.4520 |
2.3977 |
2.3977 |
| 3.7430 |
3.2128 |
2.0529 |
2.0948 |
2.0529 |
2.0948 |
H7 |
1.0839 |
3.3029 |
3.3029 |
2.0529 |
2.0529 |
3.7430 |
| 1.8135 |
4.0853 |
3.6605 |
4.0853 |
3.6605 |
H8 |
1.1016 |
2.6666 |
2.6666 |
2.0948 |
2.0948 |
3.2128 |
1.8135 |
| 3.6605 |
2.4749 |
3.6605 |
2.4749 |
H9 |
3.3029 |
1.0839 |
3.3029 |
2.0529 |
3.7430 |
2.0529 |
4.0853 |
3.6605 |
| 1.8135 |
4.0853 |
3.6605 |
H10 |
2.6666 |
1.1016 |
2.6666 |
2.0948 |
3.2128 |
2.0948 |
3.6605 |
2.4749 |
1.8135 |
| 3.6605 |
2.4749 |
H11 |
3.3029 |
3.3029 |
1.0839 |
3.7430 |
2.0529 |
2.0529 |
4.0853 |
3.6605 |
4.0853 |
3.6605 |
| 1.8135 |
H12 |
2.6666 |
2.6666 |
1.1016 |
3.2128 |
2.0948 |
2.0948 |
3.6605 |
2.4749 |
3.6605 |
2.4749 |
1.8135 |
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Maximum atom distance is 4.0853Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
C2 |
110.275 |
|
C1 |
O5 |
C3 |
110.275 |
C2 |
O6 |
C3 |
110.275 |
|
O4 |
C1 |
O5 |
111.309 |
O4 |
C2 |
O6 |
111.309 |
|
O5 |
C3 |
O6 |
111.309 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O4 |
C1 |
H7 |
107.212 |
|
O4 |
C1 |
H8 |
109.467 |
O4 |
C2 |
H9 |
107.212 |
|
O4 |
C2 |
H10 |
109.467 |
O5 |
C1 |
H7 |
107.212 |
|
O5 |
C1 |
H8 |
109.467 |
O5 |
C3 |
H11 |
107.212 |
|
O5 |
C3 |
H12 |
109.467 |
O6 |
C2 |
H9 |
107.212 |
|
O6 |
C2 |
H10 |
109.467 |
O6 |
C3 |
H11 |
107.212 |
|
O6 |
C3 |
H12 |
109.467 |
H7 |
C1 |
H8 |
112.158 |
|
H9 |
C2 |
H10 |
112.158 |
H11 |
C3 |
H12 |
112.158 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.