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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7483 |
-0.7453 |
0.0000 |
|
-0.6740 |
-0.8131 |
0.0000 |
| C2 |
0.0000 |
0.5841 |
0.0000 |
|
0.5817 |
0.0532 |
0.0000 |
| O3 |
-0.1434 |
-1.7985 |
0.0000 |
|
-1.7779 |
-0.3066 |
0.0000 |
| O4 |
-0.5734 |
1.6432 |
0.0000 |
|
1.6887 |
-0.4213 |
0.0000 |
| O5 |
1.3243 |
0.4264 |
0.0000 |
|
0.3040 |
1.3577 |
0.0000 |
| H6 |
-1.8452 |
-0.6670 |
0.0000 |
|
-0.4961 |
-1.8984 |
0.0000 |
| H7 |
1.4747 |
-0.5353 |
0.0000 |
|
-0.6674 |
1.4198 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.5255 |
1.2146 |
2.3949 |
2.3809 |
1.0997 |
2.2329 |
| C2 |
1.5255 |
| 2.3869 |
1.2044 |
1.3337 |
2.2294 |
1.8514 |
| O3 |
1.2146 |
2.3869 |
| 3.4685 |
2.6654 |
2.0437 |
2.0528 |
| O4 |
2.3949 |
1.2044 |
3.4685 |
| 2.2544 |
2.6372 |
2.9901 |
| O5 |
2.3809 |
1.3337 |
2.6654 |
2.2544 |
| 3.3529 |
0.9733 |
| H6 |
1.0997 |
2.2294 |
2.0437 |
2.6372 |
3.3529 |
| 3.3226 |
| H7 |
2.2329 |
1.8514 |
2.0528 |
2.9901 |
0.9733 |
3.3226 |
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Maximum atom distance is 3.4685Å
between atoms O3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
122.194 |
|
C1 |
C2 |
O5 |
112.585 |
|
C2 |
C1 |
O3 |
120.751 |
|
O4 |
C2 |
O5 |
125.221 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
115.295 |
|
C2 |
O5 |
H7 |
105.678 |
|
O3 |
C1 |
H6 |
123.954 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.