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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
CID/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6147 |
-0.8644 |
0.0000 |
|
-0.9667 |
-0.4365 |
0.0000 |
| C2 |
0.0000 |
0.5204 |
0.0000 |
|
0.5106 |
-0.1003 |
0.0000 |
| O3 |
-0.9515 |
1.4957 |
0.0000 |
|
1.2841 |
-1.2220 |
0.0000 |
| O4 |
1.2010 |
0.7342 |
0.0000 |
|
0.9520 |
1.0369 |
0.0000 |
| O5 |
0.4295 |
-1.8589 |
0.0000 |
|
-1.7412 |
0.7799 |
0.0000 |
| H6 |
-1.2486 |
-0.9577 |
0.8836 |
|
-1.1805 |
-1.0405 |
0.8836 |
| H7 |
-1.2486 |
-0.9577 |
-0.8836 |
|
-1.1805 |
-1.0405 |
-0.8836 |
| H8 |
1.2867 |
-1.3749 |
0.0000 |
|
-1.1010 |
1.5276 |
0.0000 |
| H9 |
-0.5338 |
2.3862 |
0.0000 |
|
2.2385 |
-0.9838 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5151 |
2.3840 |
2.4192 |
1.4420 |
1.0914 |
1.0914 |
1.9687 |
3.2516 |
| C2 |
1.5151 |
|
1.3625 |
1.2199 |
2.4177 |
2.1271 |
2.1271 |
2.2907 |
1.9407 |
| O3 |
2.3840 |
1.3625 |
| 2.2832 |
3.6277 |
2.6245 |
2.6245 |
3.6400 |
0.9836 |
| O4 |
2.4192 |
1.2199 |
2.2832 |
| 2.7055 |
3.1055 |
3.1055 |
2.1109 |
2.3955 |
| O5 |
1.4420 |
2.4177 |
3.6277 |
2.7055 |
| 2.0997 |
2.0997 |
0.9844 |
4.3530 |
| H6 |
1.0914 |
2.1271 |
2.6245 |
3.1055 |
2.0997 |
| 1.7672 |
2.7170 |
3.5318 |
| H7 |
1.0914 |
2.1271 |
2.6245 |
3.1055 |
2.0997 |
1.7672 |
| 2.7170 |
3.5318 |
| H8 |
1.9687 |
2.2907 |
3.6400 |
2.1109 |
0.9844 |
2.7170 |
2.7170 |
| 4.1785 |
| H9 |
3.2516 |
1.9407 |
0.9836 |
2.3955 |
4.3530 |
3.5318 |
3.5318 |
4.1785 |
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Maximum atom distance is 4.3530Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
111.772 |
|
C1 |
C2 |
O4 |
124.033 |
|
C2 |
C1 |
O5 |
109.668 |
|
O3 |
C2 |
O4 |
124.196 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
106.944 |
|
C2 |
C1 |
H6 |
108.287 |
|
C2 |
C1 |
H7 |
108.287 |
|
C2 |
O3 |
H9 |
110.577 |
|
O5 |
C1 |
H6 |
111.198 |
|
O5 |
C1 |
H7 |
111.198 |
|
H6 |
C1 |
H7 |
108.104 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.