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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
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5770 |
-0.8671 |
0.0000 |
|
-0.9621 |
-0.3990 |
0.0000 |
| C2 |
0.0000 |
0.5249 |
0.0000 |
|
0.5151 |
-0.1012 |
0.0000 |
| O3 |
-0.9342 |
1.4578 |
0.0000 |
|
1.2503 |
-1.1978 |
0.0000 |
| O4 |
1.1600 |
0.7583 |
0.0000 |
|
0.9678 |
0.9920 |
0.0000 |
| O5 |
0.4178 |
-1.8295 |
0.0000 |
|
-1.7146 |
0.7627 |
0.0000 |
| H6 |
-1.2106 |
-0.9682 |
0.8749 |
|
-1.1834 |
-1.0012 |
0.8749 |
| H7 |
-1.2106 |
-0.9682 |
-0.8749 |
|
-1.1834 |
-1.0012 |
-0.8749 |
| H8 |
1.2637 |
-1.4141 |
0.0000 |
|
-1.1439 |
1.5126 |
0.0000 |
| H9 |
-0.5290 |
2.3110 |
0.0000 |
|
2.1656 |
-0.9646 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5069 |
2.3522 |
2.3789 |
1.3841 |
1.0849 |
1.0849 |
1.9202 |
3.1785 |
| C2 |
1.5069 |
|
1.3202 |
1.1832 |
2.3912 |
2.1120 |
2.1120 |
2.3145 |
1.8627 |
| O3 |
2.3522 |
1.3202 |
| 2.2079 |
3.5545 |
2.5937 |
2.5937 |
3.6164 |
0.9445 |
| O4 |
2.3789 |
1.1832 |
2.2079 |
| 2.6922 |
3.0604 |
3.0604 |
2.1749 |
2.2941 |
| O5 |
1.3841 |
2.3912 |
3.5545 |
2.6922 |
| 2.0394 |
2.0394 |
0.9424 |
4.2473 |
| H6 |
1.0849 |
2.1120 |
2.5937 |
3.0604 |
2.0394 |
| 1.7498 |
2.6620 |
3.4616 |
| H7 |
1.0849 |
2.1120 |
2.5937 |
3.0604 |
2.0394 |
1.7498 |
| 2.6620 |
3.4616 |
| H8 |
1.9202 |
2.3145 |
3.6164 |
2.1749 |
0.9424 |
2.6620 |
2.6620 |
| 4.1340 |
| H9 |
3.1785 |
1.8627 |
0.9445 |
2.2941 |
4.2473 |
3.4616 |
3.4616 |
4.1340 |
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Maximum atom distance is 4.2473Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
112.445 |
|
C1 |
C2 |
O4 |
123.891 |
|
C2 |
C1 |
O5 |
111.538 |
|
O3 |
C2 |
O4 |
123.664 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
109.792 |
|
C2 |
C1 |
H6 |
108.039 |
|
C2 |
C1 |
H7 |
108.039 |
|
C2 |
O3 |
H9 |
109.549 |
|
O5 |
C1 |
H6 |
110.791 |
|
O5 |
C1 |
H7 |
110.791 |
|
H6 |
C1 |
H7 |
107.489 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.