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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
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6069 |
-0.8611 |
0.0000 |
|
-0.9635 |
-0.4261 |
0.0000 |
| C2 |
0.0000 |
0.5196 |
0.0000 |
|
0.5095 |
-0.1020 |
0.0000 |
| O3 |
-0.9123 |
1.4957 |
0.0000 |
|
1.2876 |
-1.1881 |
0.0000 |
| O4 |
1.1948 |
0.7106 |
0.0000 |
|
0.9312 |
1.0321 |
0.0000 |
| O5 |
0.3872 |
-1.8360 |
0.0000 |
|
-1.7243 |
0.7400 |
0.0000 |
| H6 |
-1.2578 |
-0.9458 |
0.8812 |
|
-1.1743 |
-1.0477 |
0.8812 |
| H7 |
-1.2578 |
-0.9458 |
-0.8812 |
|
-1.1743 |
-1.0477 |
-0.8812 |
| H8 |
1.2276 |
-1.3553 |
0.0000 |
|
-1.0880 |
1.4697 |
0.0000 |
| H9 |
-0.4278 |
2.3338 |
0.0000 |
|
2.2045 |
-0.8776 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5082 |
2.3766 |
2.3908 |
1.3923 |
1.0989 |
1.0989 |
1.8999 |
3.2000 |
| C2 |
1.5082 |
|
1.3361 |
1.2099 |
2.3871 |
2.1228 |
2.1228 |
2.2410 |
1.8641 |
| O3 |
2.3766 |
1.3361 |
| 2.2486 |
3.5762 |
2.6187 |
2.6187 |
3.5648 |
0.9680 |
| O4 |
2.3908 |
1.2099 |
2.2486 |
| 2.6715 |
3.0880 |
3.0880 |
2.0662 |
2.2952 |
| O5 |
1.3923 |
2.3871 |
3.5762 |
2.6715 |
| 2.0676 |
2.0676 |
0.9682 |
4.2487 |
| H6 |
1.0989 |
2.1228 |
2.6187 |
3.0880 |
2.0676 |
| 1.7625 |
2.6686 |
3.4960 |
| H7 |
1.0989 |
2.1228 |
2.6187 |
3.0880 |
2.0676 |
1.7625 |
| 2.6686 |
3.4960 |
| H8 |
1.8999 |
2.2410 |
3.5648 |
2.0662 |
0.9682 |
2.6686 |
2.6686 |
| 4.0436 |
| H9 |
3.2000 |
1.8641 |
0.9680 |
2.2952 |
4.2487 |
3.4960 |
3.4960 |
4.0436 |
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Maximum atom distance is 4.2487Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
113.210 |
|
C1 |
C2 |
O4 |
122.811 |
|
C2 |
C1 |
O5 |
110.712 |
|
O3 |
C2 |
O4 |
123.979 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
105.794 |
|
C2 |
C1 |
H6 |
107.996 |
|
C2 |
C1 |
H7 |
107.996 |
|
C2 |
O3 |
H9 |
106.910 |
|
O5 |
C1 |
H6 |
111.652 |
|
O5 |
C1 |
H7 |
111.652 |
|
H6 |
C1 |
H7 |
106.635 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.