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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
B3PW91/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3228 |
0.1794 |
|
1.3228 |
-0.0000 |
0.1794 |
| C2 |
-1.1456 |
-0.6614 |
0.1794 |
|
-0.6614 |
-1.1456 |
0.1794 |
| C3 |
1.1456 |
-0.6614 |
0.1794 |
|
-0.6614 |
1.1456 |
0.1794 |
| O4 |
-1.1621 |
0.6710 |
-0.2649 |
|
0.6710 |
-1.1621 |
-0.2649 |
| O5 |
1.1621 |
0.6710 |
-0.2649 |
|
0.6710 |
1.1621 |
-0.2649 |
| O6 |
0.0000 |
-1.3419 |
-0.2649 |
|
-1.3419 |
0.0000 |
-0.2649 |
| H7 |
0.0000 |
2.3320 |
-0.2498 |
|
2.3320 |
0.0000 |
-0.2498 |
| H8 |
0.0000 |
1.3739 |
1.2928 |
|
1.3739 |
-0.0000 |
1.2928 |
| H9 |
-2.0195 |
-1.1660 |
-0.2498 |
|
-1.1660 |
-2.0195 |
-0.2498 |
| H10 |
-1.1898 |
-0.6870 |
1.2928 |
|
-0.6870 |
-1.1898 |
1.2928 |
| H11 |
2.0195 |
-1.1660 |
-0.2498 |
|
-1.1660 |
2.0195 |
-0.2498 |
| H12 |
1.1898 |
-0.6870 |
1.2928 |
|
-0.6870 |
1.1898 |
1.2928 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2912 |
2.2912 |
1.4046 |
1.4046 |
2.7015 |
1.0966 |
1.1146 |
3.2337 |
2.5874 |
3.2337 |
2.5874 |
| C2 |
2.2912 |
| 2.2912 |
1.4046 |
2.7015 |
1.4046 |
3.2337 |
2.5874 |
1.0966 |
1.1146 |
3.2337 |
2.5874 |
| C3 |
2.2912 |
2.2912 |
| 2.7015 |
1.4046 |
1.4046 |
3.2337 |
2.5874 |
3.2337 |
2.5874 |
1.0966 |
1.1146 |
| O4 |
1.4046 |
1.4046 |
2.7015 |
| 2.3243 |
2.3243 |
2.0272 |
2.0667 |
2.0272 |
2.0667 |
3.6739 |
3.1309 |
| O5 |
1.4046 |
2.7015 |
1.4046 |
2.3243 |
| 2.3243 |
2.0272 |
2.0667 |
3.6739 |
3.1309 |
2.0272 |
2.0667 |
| O6 |
2.7015 |
1.4046 |
1.4046 |
2.3243 |
2.3243 |
| 3.6739 |
3.1309 |
2.0272 |
2.0667 |
2.0272 |
2.0667 |
| H7 |
1.0966 |
3.2337 |
3.2337 |
2.0272 |
2.0272 |
3.6739 |
| 1.8159 |
4.0391 |
3.5929 |
4.0391 |
3.5929 |
| H8 |
1.1146 |
2.5874 |
2.5874 |
2.0667 |
2.0667 |
3.1309 |
1.8159 |
| 3.5929 |
2.3797 |
3.5929 |
2.3797 |
| H9 |
3.2337 |
1.0966 |
3.2337 |
2.0272 |
3.6739 |
2.0272 |
4.0391 |
3.5929 |
| 1.8159 |
4.0391 |
3.5929 |
| H10 |
2.5874 |
1.1146 |
2.5874 |
2.0667 |
3.1309 |
2.0667 |
3.5929 |
2.3797 |
1.8159 |
| 3.5929 |
2.3797 |
| H11 |
3.2337 |
3.2337 |
1.0966 |
3.6739 |
2.0272 |
2.0272 |
4.0391 |
3.5929 |
4.0391 |
3.5929 |
| 1.8159 |
| H12 |
2.5874 |
2.5874 |
1.1146 |
3.1309 |
2.0667 |
2.0667 |
3.5929 |
2.3797 |
3.5929 |
2.3797 |
1.8159 |
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Maximum atom distance is 4.0391Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.296 |
|
C1 |
O5 |
C3 |
109.296 |
|
C2 |
O6 |
C3 |
109.296 |
|
O4 |
C1 |
O5 |
111.662 |
|
O4 |
C2 |
O6 |
111.662 |
|
O5 |
C3 |
O6 |
111.662 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.656 |
|
O4 |
C1 |
H8 |
109.709 |
|
O4 |
C2 |
H9 |
107.656 |
|
O4 |
C2 |
H10 |
109.709 |
|
O5 |
C1 |
H7 |
107.656 |
|
O5 |
C1 |
H8 |
109.709 |
|
O5 |
C3 |
H11 |
107.656 |
|
O5 |
C3 |
H12 |
109.709 |
|
O6 |
C2 |
H9 |
107.656 |
|
O6 |
C2 |
H10 |
109.709 |
|
O6 |
C3 |
H11 |
107.656 |
|
O6 |
C3 |
H12 |
109.709 |
|
H7 |
C1 |
H8 |
110.411 |
|
H9 |
C2 |
H10 |
110.411 |
|
H11 |
C3 |
H12 |
110.411 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.