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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
B3LYP/LANL2DZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.3770 |
0.1864 |
|
0.0000 |
1.3770 |
0.1864 |
C2 |
-1.1925 |
-0.6885 |
0.1864 |
|
-1.1925 |
-0.6885 |
0.1864 |
C3 |
1.1925 |
-0.6885 |
0.1864 |
|
1.1925 |
-0.6885 |
0.1864 |
O4 |
-1.1993 |
0.6924 |
-0.2676 |
|
-1.1993 |
0.6924 |
-0.2676 |
O5 |
1.1993 |
0.6924 |
-0.2676 |
|
1.1993 |
0.6924 |
-0.2676 |
O6 |
0.0000 |
-1.3848 |
-0.2676 |
|
0.0000 |
-1.3848 |
-0.2676 |
H7 |
0.0000 |
2.3646 |
-0.2692 |
|
0.0000 |
2.3646 |
-0.2692 |
H8 |
0.0000 |
1.4283 |
1.2914 |
|
0.0000 |
1.4283 |
1.2914 |
H9 |
-2.0478 |
-1.1823 |
-0.2692 |
|
-2.0478 |
-1.1823 |
-0.2692 |
H10 |
-1.2369 |
-0.7141 |
1.2914 |
|
-1.2369 |
-0.7141 |
1.2914 |
H11 |
2.0478 |
-1.1823 |
-0.2692 |
|
2.0478 |
-1.1823 |
-0.2692 |
H12 |
1.2369 |
-0.7141 |
1.2914 |
|
1.2369 |
-0.7141 |
1.2914 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
| 2.3850 |
2.3850 |
1.4536 |
1.4536 |
2.7988 |
1.0877 |
1.1062 |
3.3092 |
2.6690 |
3.3092 |
2.6690 |
C2 |
2.3850 |
| 2.3850 |
1.4536 |
2.7988 |
1.4536 |
3.3092 |
2.6690 |
1.0877 |
1.1062 |
3.3092 |
2.6690 |
C3 |
2.3850 |
2.3850 |
| 2.7988 |
1.4536 |
1.4536 |
3.3092 |
2.6690 |
3.3092 |
2.6690 |
1.0877 |
1.1062 |
O4 |
1.4536 |
1.4536 |
2.7988 |
| 2.3985 |
2.3985 |
2.0578 |
2.1000 |
2.0578 |
2.1000 |
3.7494 |
3.2162 |
O5 |
1.4536 |
2.7988 |
1.4536 |
2.3985 |
| 2.3985 |
2.0578 |
2.1000 |
3.7494 |
3.2162 |
2.0578 |
2.1000 |
O6 |
2.7988 |
1.4536 |
1.4536 |
2.3985 |
2.3985 |
| 3.7494 |
3.2162 |
2.0578 |
2.1000 |
2.0578 |
2.1000 |
H7 |
1.0877 |
3.3092 |
3.3092 |
2.0578 |
2.0578 |
3.7494 |
| 1.8199 |
4.0956 |
3.6666 |
4.0956 |
3.6666 |
H8 |
1.1062 |
2.6690 |
2.6690 |
2.1000 |
2.1000 |
3.2162 |
1.8199 |
| 3.6666 |
2.4739 |
3.6666 |
2.4739 |
H9 |
3.3092 |
1.0877 |
3.3092 |
2.0578 |
3.7494 |
2.0578 |
4.0956 |
3.6666 |
| 1.8199 |
4.0956 |
3.6666 |
H10 |
2.6690 |
1.1062 |
2.6690 |
2.1000 |
3.2162 |
2.1000 |
3.6666 |
2.4739 |
1.8199 |
| 3.6666 |
2.4739 |
H11 |
3.3092 |
3.3092 |
1.0877 |
3.7494 |
2.0578 |
2.0578 |
4.0956 |
3.6666 |
4.0956 |
3.6666 |
| 1.8199 |
H12 |
2.6690 |
2.6690 |
1.1062 |
3.2162 |
2.1000 |
2.1000 |
3.6666 |
2.4739 |
3.6666 |
2.4739 |
1.8199 |
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Maximum atom distance is 4.0956Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
C2 |
110.243 |
|
C1 |
O5 |
C3 |
110.243 |
C2 |
O6 |
C3 |
110.243 |
|
O4 |
C1 |
O5 |
111.184 |
O4 |
C2 |
O6 |
111.184 |
|
O5 |
C3 |
O6 |
111.184 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O4 |
C1 |
H7 |
107.267 |
|
O4 |
C1 |
H8 |
109.500 |
O4 |
C2 |
H9 |
107.267 |
|
O4 |
C2 |
H10 |
109.500 |
O5 |
C1 |
H7 |
107.267 |
|
O5 |
C1 |
H8 |
109.500 |
O5 |
C3 |
H11 |
107.267 |
|
O5 |
C3 |
H12 |
109.500 |
O6 |
C2 |
H9 |
107.267 |
|
O6 |
C2 |
H10 |
109.500 |
O6 |
C3 |
H11 |
107.267 |
|
O6 |
C3 |
H12 |
109.500 |
H7 |
C1 |
H8 |
112.105 |
|
H9 |
C2 |
H10 |
112.105 |
H11 |
C3 |
H12 |
112.105 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.