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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
B97D3/6-311G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.3327 |
0.1822 |
|
1.1331 |
-0.7015 |
0.1822 |
C2 |
-1.1541 |
-0.6663 |
0.1822 |
|
-1.1741 |
-0.6306 |
0.1822 |
C3 |
1.1541 |
-0.6663 |
0.1822 |
|
0.0409 |
1.3321 |
0.1822 |
O4 |
-1.1738 |
0.6777 |
-0.2669 |
|
-0.0416 |
-1.3548 |
-0.2669 |
O5 |
1.1738 |
0.6777 |
-0.2669 |
|
1.1941 |
0.6414 |
-0.2669 |
O6 |
0.0000 |
-1.3554 |
-0.2669 |
|
-1.1525 |
0.7134 |
-0.2669 |
H7 |
0.0000 |
2.3352 |
-0.2490 |
|
1.9855 |
-1.2291 |
-0.2490 |
H8 |
0.0000 |
1.3740 |
1.2910 |
|
1.1683 |
-0.7232 |
1.2910 |
H9 |
-2.0223 |
-1.1676 |
-0.2490 |
|
-2.0572 |
-1.1050 |
-0.2490 |
H10 |
-1.1899 |
-0.6870 |
1.2910 |
|
-1.2105 |
-0.6502 |
1.2910 |
H11 |
2.0223 |
-1.1676 |
-0.2490 |
|
0.0717 |
2.3341 |
-0.2490 |
H12 |
1.1899 |
-0.6870 |
1.2910 |
|
0.0422 |
1.3734 |
1.2910 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
| 2.3083 |
2.3083 |
1.4172 |
1.4172 |
2.7253 |
1.0913 |
1.1096 |
3.2445 |
2.5932 |
3.2445 |
2.5932 |
C2 |
2.3083 |
| 2.3083 |
1.4172 |
2.7254 |
1.4172 |
3.2445 |
2.5932 |
1.0913 |
1.1096 |
3.2445 |
2.5932 |
C3 |
2.3083 |
2.3083 |
| 2.7254 |
1.4172 |
1.4172 |
3.2445 |
2.5932 |
3.2445 |
2.5932 |
1.0913 |
1.1096 |
O4 |
1.4172 |
1.4172 |
2.7254 |
| 2.3477 |
2.3477 |
2.0311 |
2.0711 |
2.0311 |
2.0711 |
3.6906 |
3.1427 |
O5 |
1.4172 |
2.7254 |
1.4172 |
2.3477 |
| 2.3477 |
2.0311 |
2.0711 |
3.6906 |
3.1427 |
2.0311 |
2.0711 |
O6 |
2.7253 |
1.4172 |
1.4172 |
2.3477 |
2.3477 |
| 3.6906 |
3.1427 |
2.0311 |
2.0711 |
2.0311 |
2.0711 |
H7 |
1.0913 |
3.2445 |
3.2445 |
2.0311 |
2.0311 |
3.6906 |
| 1.8153 |
4.0446 |
3.5946 |
4.0446 |
3.5946 |
H8 |
1.1096 |
2.5932 |
2.5932 |
2.0711 |
2.0711 |
3.1427 |
1.8153 |
| 3.5946 |
2.3799 |
3.5946 |
2.3799 |
H9 |
3.2445 |
1.0913 |
3.2445 |
2.0311 |
3.6906 |
2.0311 |
4.0446 |
3.5946 |
| 1.8153 |
4.0446 |
3.5946 |
H10 |
2.5932 |
1.1096 |
2.5932 |
2.0711 |
3.1427 |
2.0711 |
3.5946 |
2.3799 |
1.8153 |
| 3.5946 |
2.3799 |
H11 |
3.2445 |
3.2445 |
1.0913 |
3.6906 |
2.0311 |
2.0311 |
4.0446 |
3.5946 |
4.0446 |
3.5946 |
| 1.8153 |
H12 |
2.5932 |
2.5932 |
1.1096 |
3.1427 |
2.0711 |
2.0711 |
3.5946 |
2.3799 |
3.5946 |
2.3799 |
1.8153 |
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Maximum atom distance is 4.0446Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
C2 |
109.052 |
|
C1 |
O5 |
C3 |
109.052 |
C2 |
O6 |
C3 |
109.052 |
|
O4 |
C1 |
O5 |
111.842 |
O4 |
C2 |
O6 |
111.842 |
|
O5 |
C3 |
O6 |
111.842 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O4 |
C1 |
H7 |
107.421 |
|
O4 |
C1 |
H8 |
109.501 |
O4 |
C2 |
H9 |
107.421 |
|
O4 |
C2 |
H10 |
109.501 |
O5 |
C1 |
H7 |
107.421 |
|
O5 |
C1 |
H8 |
109.501 |
O5 |
C3 |
H11 |
107.421 |
|
O5 |
C3 |
H12 |
109.501 |
O6 |
C2 |
H9 |
107.421 |
|
O6 |
C2 |
H10 |
109.501 |
O6 |
C3 |
H11 |
107.421 |
|
O6 |
C3 |
H12 |
109.501 |
H7 |
C1 |
H8 |
111.137 |
|
H9 |
C2 |
H10 |
111.137 |
H11 |
C3 |
H12 |
111.137 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.