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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
BLYP/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7628 |
-0.7523 |
0.0000 |
|
-0.6752 |
-0.8318 |
0.0000 |
| C2 |
0.0000 |
0.5913 |
0.0000 |
|
0.5885 |
0.0571 |
0.0000 |
| O3 |
-0.1594 |
-1.8173 |
0.0000 |
|
-1.7935 |
-0.3341 |
0.0000 |
| O4 |
-0.5642 |
1.6704 |
0.0000 |
|
1.7171 |
-0.4004 |
0.0000 |
| O5 |
1.3461 |
0.4212 |
0.0000 |
|
0.2894 |
1.3805 |
0.0000 |
| H6 |
-1.8816 |
-0.6639 |
0.0000 |
|
-0.4792 |
-1.9369 |
0.0000 |
| H7 |
1.4789 |
-0.5645 |
0.0000 |
|
-0.7045 |
1.4175 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.5450 |
1.2240 |
2.4309 |
2.4134 |
1.1223 |
2.2495 |
| C2 |
1.5450 |
| 2.4139 |
1.2178 |
1.3568 |
2.2618 |
1.8769 |
| O3 |
1.2240 |
2.4139 |
| 3.5112 |
2.6978 |
2.0727 |
2.0625 |
| O4 |
2.4309 |
1.2178 |
3.5112 |
| 2.2825 |
2.6804 |
3.0281 |
| O5 |
2.4134 |
1.3568 |
2.6978 |
2.2825 |
| 3.4052 |
0.9946 |
| H6 |
1.1223 |
2.2618 |
2.0727 |
2.6804 |
3.4052 |
| 3.3619 |
| H7 |
2.2495 |
1.8769 |
2.0625 |
3.0281 |
0.9946 |
3.3619 |
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Maximum atom distance is 3.5112Å
between atoms O3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
122.814 |
|
C1 |
C2 |
O5 |
112.386 |
|
C2 |
C1 |
O3 |
120.884 |
|
O4 |
C2 |
O5 |
124.801 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
115.064 |
|
C2 |
O5 |
H7 |
104.870 |
|
O3 |
C1 |
H6 |
124.052 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.