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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 HOCH2COOH (Hydroxyacetic acid)
1A CS
1910171554
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) INChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N
MP2/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5973 |
-0.8661 |
0.0000 |
|
-0.9569 |
-0.4373 |
0.0000 |
| C2 |
0.0000 |
0.5234 |
0.0000 |
|
0.5154 |
-0.0912 |
0.0000 |
| O3 |
-0.9404 |
1.4840 |
0.0000 |
|
1.2974 |
-1.1846 |
0.0000 |
| O4 |
1.1921 |
0.7347 |
0.0000 |
|
0.9311 |
1.0459 |
0.0000 |
| O5 |
0.4090 |
-1.8449 |
0.0000 |
|
-1.7455 |
0.7241 |
0.0000 |
| H6 |
-1.2373 |
-0.9553 |
0.8855 |
|
-1.1562 |
-1.0519 |
0.8855 |
| H7 |
-1.2373 |
-0.9553 |
-0.8855 |
|
-1.1562 |
-1.0519 |
-0.8855 |
| H8 |
1.2349 |
-1.3472 |
0.0000 |
|
-1.1115 |
1.4507 |
0.0000 |
| H9 |
-0.4615 |
2.3243 |
0.0000 |
|
2.2084 |
-0.8594 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5125 |
2.3750 |
2.4010 |
1.4038 |
1.0962 |
1.0962 |
1.8943 |
3.1933 |
| C2 |
1.5125 |
|
1.3443 |
1.2107 |
2.4034 |
2.1217 |
2.1217 |
2.2415 |
1.8591 |
| O3 |
2.3750 |
1.3443 |
| 2.2603 |
3.5920 |
2.6120 |
2.6120 |
3.5704 |
0.9672 |
| O4 |
2.4010 |
1.2107 |
2.2603 |
| 2.6959 |
3.0890 |
3.0890 |
2.0824 |
2.2937 |
| O5 |
1.4038 |
2.4034 |
3.5920 |
2.6959 |
| 2.0702 |
2.0702 |
0.9643 |
4.2591 |
| H6 |
1.0962 |
2.1217 |
2.6120 |
3.0890 |
2.0702 |
| 1.7711 |
2.6551 |
3.4845 |
| H7 |
1.0962 |
2.1217 |
2.6120 |
3.0890 |
2.0702 |
1.7711 |
| 2.6551 |
3.4845 |
| H8 |
1.8943 |
2.2415 |
3.5704 |
2.0824 |
0.9643 |
2.6551 |
2.6551 |
| 4.0445 |
| H9 |
3.1933 |
1.8591 |
0.9672 |
2.2937 |
4.2591 |
3.4845 |
3.4845 |
4.0445 |
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Maximum atom distance is 4.2591Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
112.346 |
|
C1 |
C2 |
O4 |
123.312 |
|
C2 |
C1 |
O5 |
110.946 |
|
O3 |
C2 |
O4 |
124.342 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
104.721 |
|
C2 |
C1 |
H6 |
107.775 |
|
C2 |
C1 |
H7 |
107.775 |
|
C2 |
O3 |
H9 |
105.927 |
|
O5 |
C1 |
H6 |
111.209 |
|
O5 |
C1 |
H7 |
111.209 |
|
H6 |
C1 |
H7 |
107.767 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.