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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=FULL/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5984 |
-0.8663 |
0.0000 |
|
-0.9689 |
-0.4121 |
0.0000 |
| C2 |
0.0000 |
0.5238 |
0.0000 |
|
0.5131 |
-0.1053 |
0.0000 |
| O3 |
-0.9505 |
1.4893 |
0.0000 |
|
1.2679 |
-1.2304 |
0.0000 |
| O4 |
1.2012 |
0.7449 |
0.0000 |
|
0.9711 |
1.0269 |
0.0000 |
| O5 |
0.4113 |
-1.8566 |
0.0000 |
|
-1.7361 |
0.7760 |
0.0000 |
| H6 |
-1.2409 |
-0.9643 |
0.8908 |
|
-1.1941 |
-1.0218 |
0.8908 |
| H7 |
-1.2409 |
-0.9643 |
-0.8908 |
|
-1.1941 |
-1.0218 |
-0.8908 |
| H8 |
1.2582 |
-1.3793 |
0.0000 |
|
-1.0983 |
1.5097 |
0.0000 |
| H9 |
-0.4817 |
2.3426 |
0.0000 |
|
2.1980 |
-0.9427 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5134 |
2.3818 |
2.4154 |
1.4143 |
1.1027 |
1.1027 |
1.9261 |
3.2110 |
| C2 |
1.5134 |
|
1.3548 |
1.2213 |
2.4157 |
2.1326 |
2.1326 |
2.2814 |
1.8815 |
| O3 |
2.3818 |
1.3548 |
| 2.2768 |
3.6124 |
2.6265 |
2.6265 |
3.6204 |
0.9735 |
| O4 |
2.4154 |
1.2213 |
2.2768 |
| 2.7188 |
3.1110 |
3.1110 |
2.1249 |
2.3205 |
| O5 |
1.4143 |
2.4157 |
3.6124 |
2.7188 |
| 2.0783 |
2.0783 |
0.9722 |
4.2931 |
| H6 |
1.1027 |
2.1326 |
2.6265 |
3.1110 |
2.0783 |
| 1.7816 |
2.6853 |
3.5079 |
| H7 |
1.1027 |
2.1326 |
2.6265 |
3.1110 |
2.0783 |
1.7816 |
| 2.6853 |
3.5079 |
| H8 |
1.9261 |
2.2814 |
3.6204 |
2.1249 |
0.9722 |
2.6853 |
2.6853 |
| 4.1085 |
| H9 |
3.2110 |
1.8815 |
0.9735 |
2.3205 |
4.2931 |
3.5079 |
3.5079 |
4.1085 |
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Maximum atom distance is 4.2931Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
112.160 |
|
C1 |
C2 |
O4 |
123.719 |
|
C2 |
C1 |
O5 |
111.158 |
|
O3 |
C2 |
O4 |
124.121 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
106.145 |
|
C2 |
C1 |
H6 |
108.184 |
|
C2 |
C1 |
H7 |
108.184 |
|
C2 |
O3 |
H9 |
106.669 |
|
O5 |
C1 |
H6 |
110.713 |
|
O5 |
C1 |
H7 |
110.713 |
|
H6 |
C1 |
H7 |
107.768 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.