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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
B1B95/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6096 |
-0.8598 |
0.0000 |
|
-0.9619 |
-0.4307 |
0.0000 |
| C2 |
0.0000 |
0.5180 |
0.0000 |
|
0.5081 |
-0.1008 |
0.0000 |
| O3 |
-0.9091 |
1.4964 |
0.0000 |
|
1.2910 |
-1.1828 |
0.0000 |
| O4 |
1.1938 |
0.7060 |
0.0000 |
|
0.9247 |
1.0337 |
0.0000 |
| O5 |
0.3858 |
-1.8323 |
0.0000 |
|
-1.7223 |
0.7349 |
0.0000 |
| H6 |
-1.2582 |
-0.9477 |
0.8813 |
|
-1.1744 |
-1.0498 |
0.8813 |
| H7 |
-1.2582 |
-0.9477 |
-0.8813 |
|
-1.1744 |
-1.0498 |
-0.8813 |
| H8 |
1.2285 |
-1.3494 |
0.0000 |
|
-1.0846 |
1.4675 |
0.0000 |
| H9 |
-0.4192 |
2.3354 |
0.0000 |
|
2.2092 |
-0.8655 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5066 |
2.3751 |
2.3883 |
1.3917 |
1.0978 |
1.0978 |
1.9022 |
3.2008 |
| C2 |
1.5066 |
|
1.3356 |
1.2085 |
2.3818 |
2.1232 |
2.1232 |
2.2353 |
1.8651 |
| O3 |
2.3751 |
1.3356 |
| 2.2466 |
3.5717 |
2.6215 |
2.6215 |
3.5592 |
0.9716 |
| O4 |
2.3883 |
1.2085 |
2.2466 |
| 2.6638 |
3.0861 |
3.0861 |
2.0557 |
2.2927 |
| O5 |
1.3917 |
2.3818 |
3.5717 |
2.6638 |
| 2.0645 |
2.0645 |
0.9712 |
4.2447 |
| H6 |
1.0978 |
2.1232 |
2.6215 |
3.0861 |
2.0645 |
| 1.7627 |
2.6686 |
3.5013 |
| H7 |
1.0978 |
2.1232 |
2.6215 |
3.0861 |
2.0645 |
1.7627 |
| 2.6686 |
3.5013 |
| H8 |
1.9022 |
2.2353 |
3.5592 |
2.0557 |
0.9712 |
2.6686 |
2.6686 |
| 4.0364 |
| H9 |
3.2008 |
1.8651 |
0.9716 |
2.2927 |
4.2447 |
3.5013 |
3.5013 |
4.0364 |
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Maximum atom distance is 4.2447Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
113.236 |
|
C1 |
C2 |
O4 |
122.815 |
|
C2 |
C1 |
O5 |
110.469 |
|
O3 |
C2 |
O4 |
123.949 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
105.848 |
|
C2 |
C1 |
H6 |
108.198 |
|
C2 |
C1 |
H7 |
108.198 |
|
C2 |
O3 |
H9 |
106.818 |
|
O5 |
C1 |
H6 |
111.506 |
|
O5 |
C1 |
H7 |
111.506 |
|
H6 |
C1 |
H7 |
106.801 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.