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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
B3LYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6042 |
-0.8671 |
0.0000 |
|
-0.9702 |
-0.4191 |
0.0000 |
| C2 |
0.0000 |
0.5230 |
0.0000 |
|
0.5125 |
-0.1043 |
0.0000 |
| O3 |
-0.9259 |
1.4983 |
0.0000 |
|
1.2835 |
-1.2062 |
0.0000 |
| O4 |
1.1967 |
0.7251 |
0.0000 |
|
0.9493 |
1.0280 |
0.0000 |
| O5 |
0.3968 |
-1.8484 |
0.0000 |
|
-1.7321 |
0.7575 |
0.0000 |
| H6 |
-1.2553 |
-0.9557 |
0.8827 |
|
-1.1869 |
-1.0395 |
0.8827 |
| H7 |
-1.2553 |
-0.9557 |
-0.8827 |
|
-1.1869 |
-1.0395 |
-0.8827 |
| H8 |
1.2414 |
-1.3677 |
0.0000 |
|
-1.0926 |
1.4893 |
0.0000 |
| H9 |
-0.4458 |
2.3440 |
0.0000 |
|
2.2080 |
-0.9044 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5157 |
2.3872 |
2.4039 |
1.4018 |
1.1004 |
1.1004 |
1.9123 |
3.2151 |
| C2 |
1.5157 |
|
1.3449 |
1.2137 |
2.4044 |
2.1311 |
2.1311 |
2.2618 |
1.8748 |
| O3 |
2.3872 |
1.3449 |
| 2.2591 |
3.5986 |
2.6286 |
2.6286 |
3.5933 |
0.9725 |
| O4 |
2.4039 |
1.2137 |
2.2591 |
| 2.6950 |
3.1011 |
3.1011 |
2.0934 |
2.3062 |
| O5 |
1.4018 |
2.4044 |
3.5986 |
2.6950 |
| 2.0750 |
2.0750 |
0.9718 |
4.2763 |
| H6 |
1.1004 |
2.1311 |
2.6286 |
3.1011 |
2.0750 |
| 1.7654 |
2.6801 |
3.5103 |
| H7 |
1.1004 |
2.1311 |
2.6286 |
3.1011 |
2.0750 |
1.7654 |
| 2.6801 |
3.5103 |
| H8 |
1.9123 |
2.2618 |
3.5933 |
2.0934 |
0.9718 |
2.6801 |
2.6801 |
| 4.0772 |
| H9 |
3.2151 |
1.8748 |
0.9725 |
2.3062 |
4.2763 |
3.5103 |
3.5103 |
4.0772 |
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Maximum atom distance is 4.2763Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
112.996 |
|
C1 |
C2 |
O4 |
123.082 |
|
C2 |
C1 |
O5 |
110.938 |
|
O3 |
C2 |
O4 |
123.922 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
105.926 |
|
C2 |
C1 |
H6 |
108.038 |
|
C2 |
C1 |
H7 |
108.038 |
|
C2 |
O3 |
H9 |
106.903 |
|
O5 |
C1 |
H6 |
111.483 |
|
O5 |
C1 |
H7 |
111.483 |
|
H6 |
C1 |
H7 |
106.669 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.