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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
CCD/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5920 |
-0.8715 |
0.0000 |
|
-0.9728 |
-0.4047 |
0.0000 |
| C2 |
0.0000 |
0.5267 |
0.0000 |
|
0.5159 |
-0.1059 |
0.0000 |
| O3 |
-0.9530 |
1.4844 |
0.0000 |
|
1.2625 |
-1.2320 |
0.0000 |
| O4 |
1.1899 |
0.7552 |
0.0000 |
|
0.9789 |
1.0138 |
0.0000 |
| O5 |
0.4200 |
-1.8568 |
0.0000 |
|
-1.7345 |
0.7847 |
0.0000 |
| H6 |
-1.2356 |
-0.9725 |
0.8924 |
|
-1.2010 |
-1.0149 |
0.8924 |
| H7 |
-1.2356 |
-0.9725 |
-0.8924 |
|
-1.2010 |
-1.0149 |
-0.8924 |
| H8 |
1.2670 |
-1.3885 |
0.0000 |
|
-1.1054 |
1.5202 |
0.0000 |
| H9 |
-0.4995 |
2.3406 |
0.0000 |
|
2.1924 |
-0.9598 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5184 |
2.3834 |
2.4127 |
1.4124 |
1.1049 |
1.1049 |
1.9295 |
3.2135 |
| C2 |
1.5184 |
|
1.3511 |
1.2117 |
2.4202 |
2.1379 |
2.1379 |
2.2963 |
1.8815 |
| O3 |
2.3834 |
1.3511 |
| 2.2636 |
3.6123 |
2.6291 |
2.6291 |
3.6306 |
0.9690 |
| O4 |
2.4127 |
1.2117 |
2.2636 |
| 2.7231 |
3.1087 |
3.1087 |
2.1450 |
2.3168 |
| O5 |
1.4124 |
2.4202 |
3.6123 |
2.7231 |
| 2.0783 |
2.0783 |
0.9678 |
4.2970 |
| H6 |
1.1049 |
2.1379 |
2.6291 |
3.1087 |
2.0783 |
| 1.7848 |
2.6893 |
3.5093 |
| H7 |
1.1049 |
2.1379 |
2.6291 |
3.1087 |
2.0783 |
1.7848 |
| 2.6893 |
3.5093 |
| H8 |
1.9295 |
2.2963 |
3.6306 |
2.1450 |
0.9678 |
2.6893 |
2.6893 |
| 4.1263 |
| H9 |
3.2135 |
1.8815 |
0.9690 |
2.3168 |
4.2970 |
3.5093 |
3.5093 |
4.1263 |
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Maximum atom distance is 4.2970Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
112.194 |
|
C1 |
C2 |
O4 |
123.816 |
|
C2 |
C1 |
O5 |
111.286 |
|
O3 |
C2 |
O4 |
123.991 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
106.826 |
|
C2 |
C1 |
H6 |
108.132 |
|
C2 |
C1 |
H7 |
108.132 |
|
C2 |
O3 |
H9 |
107.231 |
|
O5 |
C1 |
H6 |
110.711 |
|
O5 |
C1 |
H7 |
110.711 |
|
H6 |
C1 |
H7 |
107.740 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.