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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6009 |
-0.8670 |
0.0000 |
|
-0.9669 |
-0.4217 |
0.0000 |
| C2 |
0.0000 |
0.5226 |
0.0000 |
|
0.5128 |
-0.1012 |
0.0000 |
| O3 |
-0.9413 |
1.4883 |
0.0000 |
|
1.2779 |
-1.2116 |
0.0000 |
| O4 |
1.1967 |
0.7414 |
0.0000 |
|
0.9590 |
1.0306 |
0.0000 |
| O5 |
0.4076 |
-1.8514 |
0.0000 |
|
-1.7375 |
0.7583 |
0.0000 |
| H6 |
-1.2454 |
-0.9641 |
0.8862 |
|
-1.1869 |
-1.0352 |
0.8862 |
| H7 |
-1.2454 |
-0.9641 |
-0.8862 |
|
-1.1869 |
-1.0352 |
-0.8862 |
| H8 |
1.2582 |
-1.3748 |
0.0000 |
|
-1.1052 |
1.5005 |
0.0000 |
| H9 |
-0.4663 |
2.3431 |
0.0000 |
|
2.2085 |
-0.9111 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5140 |
2.3797 |
2.4121 |
1.4093 |
1.1001 |
1.1001 |
1.9272 |
3.2130 |
| C2 |
1.5140 |
|
1.3485 |
1.2165 |
2.4088 |
2.1323 |
2.1323 |
2.2767 |
1.8793 |
| O3 |
2.3797 |
1.3485 |
| 2.2647 |
3.6018 |
2.6252 |
2.6252 |
3.6104 |
0.9780 |
| O4 |
2.4121 |
1.2165 |
2.2647 |
| 2.7102 |
3.1077 |
3.1077 |
2.1171 |
2.3090 |
| O5 |
1.4093 |
2.4088 |
3.6018 |
2.7102 |
| 2.0749 |
2.0749 |
0.9750 |
4.2846 |
| H6 |
1.1001 |
2.1323 |
2.6252 |
3.1077 |
2.0749 |
| 1.7724 |
2.6874 |
3.5114 |
| H7 |
1.1001 |
2.1323 |
2.6252 |
3.1077 |
2.0749 |
1.7724 |
| 2.6874 |
3.5114 |
| H8 |
1.9272 |
2.2767 |
3.6104 |
2.1171 |
0.9750 |
2.6874 |
2.6874 |
| 4.0984 |
| H9 |
3.2130 |
1.8793 |
0.9780 |
2.3090 |
4.2846 |
3.5114 |
3.5114 |
4.0984 |
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Maximum atom distance is 4.2846Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
112.347 |
|
C1 |
C2 |
O4 |
123.742 |
|
C2 |
C1 |
O5 |
110.923 |
|
O3 |
C2 |
O4 |
123.911 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
106.431 |
|
C2 |
C1 |
H6 |
108.271 |
|
C2 |
C1 |
H7 |
108.271 |
|
C2 |
O3 |
H9 |
106.676 |
|
O5 |
C1 |
H6 |
110.956 |
|
O5 |
C1 |
H7 |
110.956 |
|
H6 |
C1 |
H7 |
107.332 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.