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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 C2H4O3 (1,2,3-trioxolane)
1A' CS
1910171554
InChI=1S/C2H4O3/c1-2-4-5-3-1/h1-2H2 INChIKey=MAAKQSASDHJHIR-UHFFFAOYSA-N
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.5477 |
-1.0476 |
0.0000 |
|
0.2347 |
-1.0210 |
-0.5477 |
| O2 |
0.1358 |
-0.4874 |
1.0951 |
|
1.1764 |
-0.2297 |
0.1358 |
| O3 |
0.1358 |
-0.4874 |
-1.0951 |
|
-0.9580 |
-0.7204 |
0.1358 |
| C4 |
0.1358 |
0.8953 |
0.7742 |
|
0.5539 |
1.0460 |
0.1358 |
| C5 |
0.1358 |
0.8953 |
-0.7742 |
|
-0.9551 |
0.6991 |
0.1358 |
| H6 |
1.0444 |
1.3207 |
1.2124 |
|
0.8856 |
1.5588 |
1.0444 |
| H7 |
1.0444 |
1.3207 |
-1.2124 |
|
-1.4775 |
1.0155 |
1.0444 |
| H8 |
-0.7552 |
1.3974 |
1.1754 |
|
0.8324 |
1.6253 |
-0.7552 |
| H9 |
-0.7552 |
1.3974 |
-1.1754 |
|
-1.4587 |
1.0985 |
-0.7552 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.4072 |
1.4072 |
2.2004 |
2.2004 |
3.1006 |
3.1006 |
2.7208 |
2.7208 |
| O2 |
1.4072 |
| 2.1901 |
1.4195 |
2.3251 |
2.0270 |
3.0691 |
2.0864 |
3.0825 |
| O3 |
1.4072 |
2.1901 |
| 2.3251 |
1.4195 |
3.0691 |
2.0270 |
3.0825 |
2.0864 |
| C4 |
2.2004 |
1.4195 |
2.3251 |
|
1.5484 |
1.0947 |
2.2256 |
1.0986 |
2.2016 |
| C5 |
2.2004 |
2.3251 |
1.4195 |
1.5484 |
| 2.2256 |
1.0947 |
2.2016 |
1.0986 |
| H6 |
3.1006 |
2.0270 |
3.0691 |
1.0947 |
2.2256 |
| 2.4248 |
1.8016 |
2.9910 |
| H7 |
3.1006 |
3.0691 |
2.0270 |
2.2256 |
1.0947 |
2.4248 |
| 2.9910 |
1.8016 |
| H8 |
2.7208 |
2.0864 |
3.0825 |
1.0986 |
2.2016 |
1.8016 |
2.9910 |
| 2.3509 |
| H9 |
2.7208 |
3.0825 |
2.0864 |
2.2016 |
1.0986 |
2.9910 |
1.8016 |
2.3509 |
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Maximum atom distance is 3.1006Å
between atoms O1 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
O2 |
C4 |
102.233 |
|
O1 |
O3 |
C5 |
102.233 |
|
O2 |
O1 |
O3 |
102.192 |
|
O2 |
C4 |
C5 |
103.063 |
|
O3 |
C5 |
C4 |
103.063 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
H6 |
106.742 |
|
O2 |
C4 |
H8 |
111.264 |
|
O3 |
C5 |
H7 |
106.742 |
|
O3 |
C5 |
H9 |
111.264 |
|
C4 |
C5 |
H7 |
113.594 |
|
C4 |
C5 |
H9 |
111.419 |
|
C5 |
C4 |
H6 |
113.594 |
|
C5 |
C4 |
H8 |
111.419 |
|
H6 |
C4 |
H8 |
110.448 |
|
H7 |
C5 |
H9 |
110.448 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.