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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 CHOCOOH (oxo acetic acid)
1A' CS
1910171554
InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5) INChIKey=HHLFWLYXYJOTON-UHFFFAOYSA-N
CCD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7848 |
-0.7386 |
0.0000 |
|
-0.8237 |
-0.6949 |
0.0000 |
| C2 |
0.0000 |
0.5712 |
0.0000 |
|
0.5674 |
-0.0655 |
0.0000 |
| O3 |
-0.1883 |
-1.8326 |
0.0000 |
|
-1.8421 |
0.0231 |
0.0000 |
| O4 |
-0.5644 |
1.6668 |
0.0000 |
|
1.5911 |
-0.7519 |
0.0000 |
| O5 |
1.3709 |
0.4357 |
0.0000 |
|
0.5900 |
1.3118 |
0.0000 |
| H6 |
-1.8802 |
-0.6474 |
0.0000 |
|
-0.8588 |
-1.7935 |
0.0000 |
| H7 |
1.6441 |
-0.5076 |
0.0000 |
|
-0.3156 |
1.6915 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.5269 |
1.2461 |
2.4154 |
2.4547 |
1.0992 |
2.4399 |
| C2 |
1.5269 |
| 2.4111 |
1.2324 |
1.3775 |
2.2406 |
1.9664 |
| O3 |
1.2461 |
2.4111 |
| 3.5195 |
2.7524 |
2.0657 |
2.2613 |
| O4 |
2.4154 |
1.2324 |
3.5195 |
| 2.2937 |
2.6621 |
3.0993 |
| O5 |
2.4547 |
1.3775 |
2.7524 |
2.2937 |
| 3.4267 |
0.9820 |
| H6 |
1.0992 |
2.2406 |
2.0657 |
2.6621 |
3.4267 |
| 3.5271 |
| H7 |
2.4399 |
1.9664 |
2.2613 |
3.0993 |
0.9820 |
3.5271 |
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Maximum atom distance is 3.5271Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
121.813 |
|
C1 |
C2 |
O5 |
115.285 |
|
C2 |
C1 |
O3 |
120.468 |
|
O4 |
C2 |
O5 |
122.903 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
116.174 |
|
C2 |
O5 |
H7 |
111.803 |
|
O3 |
C1 |
H6 |
123.358 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.