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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6767 |
-0.8848 |
0.0000 |
|
-0.9998 |
-0.4910 |
0.0000 |
| C2 |
0.0000 |
0.5329 |
0.0000 |
|
0.5227 |
-0.1040 |
0.0000 |
| O3 |
-0.9071 |
1.6078 |
0.0000 |
|
1.3998 |
-1.2034 |
0.0000 |
| O4 |
1.2549 |
0.6562 |
0.0000 |
|
0.8885 |
1.1027 |
0.0000 |
| O5 |
0.3774 |
-1.8947 |
0.0000 |
|
-1.7846 |
0.7400 |
0.0000 |
| H6 |
-1.3289 |
-0.9847 |
0.8989 |
|
-1.2252 |
-1.1112 |
0.8989 |
| H7 |
-1.3289 |
-0.9847 |
-0.8989 |
|
-1.2252 |
-1.1112 |
-0.8989 |
| H8 |
1.1979 |
-1.2867 |
0.0000 |
|
-1.0282 |
1.4260 |
0.0000 |
| H9 |
-0.2822 |
2.4122 |
0.0000 |
|
2.3107 |
-0.7475 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5709 |
2.5032 |
2.4710 |
1.4598 |
1.1151 |
1.1151 |
1.9171 |
3.3205 |
| C2 |
1.5709 |
|
1.4065 |
1.2609 |
2.4568 |
2.2085 |
2.2085 |
2.1785 |
1.9003 |
| O3 |
2.5032 |
1.4065 |
| 2.3621 |
3.7306 |
2.7762 |
2.7762 |
3.5789 |
1.0186 |
| O4 |
2.4710 |
1.2609 |
2.3621 |
| 2.6976 |
3.1901 |
3.1901 |
1.9438 |
2.3336 |
| O5 |
1.4598 |
2.4568 |
3.7306 |
2.6976 |
| 2.1325 |
2.1325 |
1.0211 |
4.3571 |
| H6 |
1.1151 |
2.2085 |
2.7762 |
3.1901 |
2.1325 |
| 1.7978 |
2.6989 |
3.6664 |
| H7 |
1.1151 |
2.2085 |
2.7762 |
3.1901 |
2.1325 |
1.7978 |
| 2.6989 |
3.6664 |
| H8 |
1.9171 |
2.1785 |
3.5789 |
1.9438 |
1.0211 |
2.6989 |
2.6989 |
| 3.9840 |
| H9 |
3.3205 |
1.9003 |
1.0186 |
2.3336 |
4.3571 |
3.6664 |
3.6664 |
3.9840 |
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Maximum atom distance is 4.3571Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
114.325 |
|
C1 |
C2 |
O4 |
121.127 |
|
C2 |
C1 |
O5 |
108.258 |
|
O3 |
C2 |
O4 |
124.548 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
99.688 |
|
C2 |
C1 |
H6 |
109.441 |
|
C2 |
C1 |
H7 |
109.441 |
|
C2 |
O3 |
H9 |
101.997 |
|
O5 |
C1 |
H6 |
111.123 |
|
O5 |
C1 |
H7 |
111.123 |
|
H6 |
C1 |
H7 |
107.436 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.