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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
MP3/6-31G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.3280 |
0.1816 |
|
0.0000 |
-1.3280 |
-0.1816 |
C2 |
-1.1501 |
-0.6640 |
0.1816 |
|
-1.1501 |
0.6640 |
-0.1816 |
C3 |
1.1501 |
-0.6640 |
0.1816 |
|
1.1501 |
0.6640 |
-0.1816 |
O4 |
-1.1635 |
0.6717 |
-0.2659 |
|
-1.1635 |
-0.6717 |
0.2659 |
O5 |
1.1635 |
0.6717 |
-0.2659 |
|
1.1635 |
-0.6717 |
0.2659 |
O6 |
0.0000 |
-1.3435 |
-0.2659 |
|
-0.0000 |
1.3435 |
0.2659 |
H7 |
0.0000 |
2.3283 |
-0.2475 |
|
0.0000 |
-2.3283 |
0.2475 |
H8 |
0.0000 |
1.3758 |
1.2850 |
|
0.0000 |
-1.3758 |
-1.2850 |
H9 |
-2.0163 |
-1.1641 |
-0.2475 |
|
-2.0163 |
1.1641 |
0.2475 |
H10 |
-1.1915 |
-0.6879 |
1.2850 |
|
-1.1915 |
0.6879 |
-1.2850 |
H11 |
2.0163 |
-1.1641 |
-0.2475 |
|
2.0163 |
1.1641 |
0.2475 |
H12 |
1.1915 |
-0.6879 |
1.2850 |
|
1.1915 |
0.6879 |
-1.2850 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
| 2.3002 |
2.3002 |
1.4088 |
1.4088 |
2.7087 |
1.0884 |
1.1045 |
3.2343 |
2.5886 |
3.2343 |
2.5886 |
C2 |
2.3002 |
| 2.3002 |
1.4088 |
2.7087 |
1.4088 |
3.2343 |
2.5886 |
1.0884 |
1.1045 |
3.2343 |
2.5886 |
C3 |
2.3002 |
2.3002 |
| 2.7087 |
1.4088 |
1.4088 |
3.2343 |
2.5886 |
3.2343 |
2.5886 |
1.0884 |
1.1045 |
O4 |
1.4088 |
1.4088 |
2.7087 |
| 2.3270 |
2.3270 |
2.0244 |
2.0627 |
2.0244 |
2.0627 |
3.6718 |
3.1305 |
O5 |
1.4088 |
2.7087 |
1.4088 |
2.3270 |
| 2.3270 |
2.0244 |
2.0627 |
3.6718 |
3.1305 |
2.0244 |
2.0627 |
O6 |
2.7087 |
1.4088 |
1.4088 |
2.3270 |
2.3270 |
| 3.6718 |
3.1305 |
2.0244 |
2.0627 |
2.0244 |
2.0627 |
H7 |
1.0884 |
3.2343 |
3.2343 |
2.0244 |
2.0244 |
3.6718 |
| 1.8044 |
4.0327 |
3.5869 |
4.0327 |
3.5869 |
H8 |
1.1045 |
2.5886 |
2.5886 |
2.0627 |
2.0627 |
3.1305 |
1.8044 |
| 3.5869 |
2.3830 |
3.5869 |
2.3830 |
H9 |
3.2343 |
1.0884 |
3.2343 |
2.0244 |
3.6718 |
2.0244 |
4.0327 |
3.5869 |
| 1.8044 |
4.0327 |
3.5869 |
H10 |
2.5886 |
1.1045 |
2.5886 |
2.0627 |
3.1305 |
2.0627 |
3.5869 |
2.3830 |
1.8044 |
| 3.5869 |
2.3830 |
H11 |
3.2343 |
3.2343 |
1.0884 |
3.6718 |
2.0244 |
2.0244 |
4.0327 |
3.5869 |
4.0327 |
3.5869 |
| 1.8044 |
H12 |
2.5886 |
2.5886 |
1.1045 |
3.1305 |
2.0627 |
2.0627 |
3.5869 |
2.3830 |
3.5869 |
2.3830 |
1.8044 |
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Maximum atom distance is 4.0327Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
C2 |
109.445 |
|
C1 |
O5 |
C3 |
109.445 |
C2 |
O6 |
C3 |
109.445 |
|
O4 |
C1 |
O5 |
111.358 |
O4 |
C2 |
O6 |
111.358 |
|
O5 |
C3 |
O6 |
111.358 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O4 |
C1 |
H7 |
107.630 |
|
O4 |
C1 |
H8 |
109.726 |
O4 |
C2 |
H9 |
107.630 |
|
O4 |
C2 |
H10 |
109.726 |
O5 |
C1 |
H7 |
107.630 |
|
O5 |
C1 |
H8 |
109.726 |
O5 |
C3 |
H11 |
107.630 |
|
O5 |
C3 |
H12 |
109.726 |
O6 |
C2 |
H9 |
107.630 |
|
O6 |
C2 |
H10 |
109.726 |
O6 |
C3 |
H11 |
107.630 |
|
O6 |
C3 |
H12 |
109.726 |
H7 |
C1 |
H8 |
110.738 |
|
H9 |
C2 |
H10 |
110.738 |
H11 |
C3 |
H12 |
110.738 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.