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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5935 |
-0.8659 |
0.0000 |
|
-0.9604 |
-0.4237 |
0.0000 |
| C2 |
0.0000 |
0.5229 |
0.0000 |
|
0.5139 |
-0.0964 |
0.0000 |
| O3 |
-0.9361 |
1.4869 |
0.0000 |
|
1.2888 |
-1.1941 |
0.0000 |
| O4 |
1.1864 |
0.7386 |
0.0000 |
|
0.9447 |
1.0299 |
0.0000 |
| O5 |
0.4072 |
-1.8480 |
0.0000 |
|
-1.7412 |
0.7409 |
0.0000 |
| H6 |
-1.2385 |
-0.9607 |
0.8803 |
|
-1.1726 |
-1.0401 |
0.8803 |
| H7 |
-1.2385 |
-0.9607 |
-0.8803 |
|
-1.1726 |
-1.0401 |
-0.8803 |
| H8 |
1.2547 |
-1.3809 |
0.0000 |
|
-1.1259 |
1.4878 |
0.0000 |
| H9 |
-0.4770 |
2.3401 |
0.0000 |
|
2.2120 |
-0.9002 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5103 |
2.3776 |
2.3963 |
1.4021 |
1.0955 |
1.0955 |
1.9186 |
3.2081 |
| C2 |
1.5103 |
|
1.3437 |
1.2058 |
2.4056 |
2.1237 |
2.1237 |
2.2800 |
1.8787 |
| O3 |
2.3776 |
1.3437 |
| 2.2505 |
3.5952 |
2.6186 |
2.6186 |
3.6088 |
0.9689 |
| O4 |
2.3963 |
1.2058 |
2.2505 |
| 2.7014 |
3.0891 |
3.0891 |
2.1206 |
2.3090 |
| O5 |
1.4021 |
2.4056 |
3.5952 |
2.7014 |
| 2.0665 |
2.0665 |
0.9677 |
4.2804 |
| H6 |
1.0955 |
2.1237 |
2.6186 |
3.0891 |
2.0665 |
| 1.7606 |
2.6772 |
3.5000 |
| H7 |
1.0955 |
2.1237 |
2.6186 |
3.0891 |
2.0665 |
1.7606 |
| 2.6772 |
3.5000 |
| H8 |
1.9186 |
2.2800 |
3.6088 |
2.1206 |
0.9677 |
2.6772 |
2.6772 |
| 4.1042 |
| H9 |
3.2081 |
1.8787 |
0.9689 |
2.3090 |
4.2804 |
3.5000 |
3.5000 |
4.1042 |
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Maximum atom distance is 4.2804Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
112.703 |
|
C1 |
C2 |
O4 |
123.443 |
|
C2 |
C1 |
O5 |
111.324 |
|
O3 |
C2 |
O4 |
123.855 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
106.675 |
|
C2 |
C1 |
H6 |
108.121 |
|
C2 |
C1 |
H7 |
108.121 |
|
C2 |
O3 |
H9 |
107.558 |
|
O5 |
C1 |
H6 |
111.074 |
|
O5 |
C1 |
H7 |
111.074 |
|
H6 |
C1 |
H7 |
106.953 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.