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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
CCSD(T)/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6045 |
-0.8720 |
0.0000 |
|
-0.9709 |
-0.4279 |
0.0000 |
| C2 |
0.0000 |
0.5244 |
0.0000 |
|
0.5148 |
-0.0996 |
0.0000 |
| O3 |
-0.9369 |
1.4959 |
0.0000 |
|
1.2907 |
-1.2039 |
0.0000 |
| O4 |
1.1993 |
0.7296 |
0.0000 |
|
0.9441 |
1.0389 |
0.0000 |
| O5 |
0.4066 |
-1.8496 |
0.0000 |
|
-1.7387 |
0.7504 |
0.0000 |
| H6 |
-1.2591 |
-0.9579 |
0.8920 |
|
-1.1796 |
-1.0543 |
0.8920 |
| H7 |
-1.2591 |
-0.9579 |
-0.8920 |
|
-1.1796 |
-1.0543 |
-0.8920 |
| H8 |
1.2351 |
-1.3406 |
0.0000 |
|
-1.0816 |
1.4672 |
0.0000 |
| H9 |
-0.4419 |
2.3352 |
0.0000 |
|
2.2088 |
-0.8773 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5216 |
2.3911 |
2.4122 |
1.4064 |
1.1098 |
1.1098 |
1.8983 |
3.2113 |
| C2 |
1.5216 |
|
1.3496 |
1.2167 |
2.4085 |
2.1396 |
2.1396 |
2.2368 |
1.8640 |
| O3 |
2.3911 |
1.3496 |
| 2.2694 |
3.6051 |
2.6307 |
2.6307 |
3.5725 |
0.9744 |
| O4 |
2.4122 |
1.2167 |
2.2694 |
| 2.6983 |
3.1124 |
3.1124 |
2.0705 |
2.2960 |
| O5 |
1.4064 |
2.4085 |
3.6051 |
2.6983 |
| 2.0893 |
2.0893 |
0.9724 |
4.2700 |
| H6 |
1.1098 |
2.1396 |
2.6307 |
3.1124 |
2.0893 |
| 1.7840 |
2.6764 |
3.5083 |
| H7 |
1.1098 |
2.1396 |
2.6307 |
3.1124 |
2.0893 |
1.7840 |
| 2.6764 |
3.5083 |
| H8 |
1.8983 |
2.2368 |
3.5725 |
2.0705 |
0.9724 |
2.6764 |
2.6764 |
| 4.0402 |
| H9 |
3.2113 |
1.8640 |
0.9744 |
2.2960 |
4.2700 |
3.5083 |
3.5083 |
4.0402 |
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Maximum atom distance is 4.2700Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
112.632 |
|
C1 |
C2 |
O4 |
123.120 |
|
C2 |
C1 |
O5 |
110.627 |
|
O3 |
C2 |
O4 |
124.248 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
104.396 |
|
C2 |
C1 |
H6 |
107.780 |
|
C2 |
C1 |
H7 |
107.780 |
|
C2 |
O3 |
H9 |
105.513 |
|
O5 |
C1 |
H6 |
111.731 |
|
O5 |
C1 |
H7 |
111.731 |
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H6 |
C1 |
H7 |
106.989 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.