|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HOCH2COOH (Hydroxyacetic acid)
1A C1
1910171554
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) INChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7713 |
-0.6774 |
0.1900 |
|
-0.7731 |
0.6754 |
0.1901 |
| C2 |
0.5204 |
0.0854 |
-0.0085 |
|
0.5206 |
-0.0840 |
-0.0085 |
| O3 |
1.5901 |
-0.6720 |
-0.1118 |
|
1.5882 |
0.6763 |
-0.1117 |
| O4 |
0.5933 |
1.2662 |
0.0918 |
|
0.5968 |
-1.2646 |
0.0917 |
| O5 |
-1.8831 |
0.0602 |
-0.1909 |
|
-1.8829 |
-0.0653 |
-0.1909 |
| H6 |
-0.7373 |
-1.5954 |
-0.3761 |
|
-0.7416 |
1.5934 |
-0.3760 |
| H7 |
-0.8265 |
-0.9525 |
1.2433 |
|
-0.8291 |
0.9502 |
1.2434 |
| H8 |
-1.6857 |
0.9793 |
-0.0990 |
|
-1.6830 |
-0.9838 |
-0.0991 |
| H9 |
2.3522 |
-0.1145 |
-0.1700 |
|
2.3519 |
0.1209 |
-0.1700 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5132 |
2.3805 |
2.3769 |
1.3876 |
1.0790 |
1.0900 |
1.9142 |
3.1942 |
| C2 |
1.5132 |
|
1.3147 |
1.1873 |
2.4105 |
2.1312 |
2.1114 |
2.3820 |
1.8498 |
| O3 |
2.3805 |
1.3147 |
| 2.1889 |
3.5503 |
2.5178 |
2.7847 |
3.6684 |
0.9460 |
| O4 |
2.3769 |
1.1873 |
2.1889 |
| 2.7689 |
3.1903 |
2.8748 |
2.3049 |
2.2513 |
| O5 |
1.3876 |
2.4105 |
3.5503 |
2.7689 |
| 2.0219 |
2.0491 |
0.9445 |
4.2389 |
| H6 |
1.0790 |
2.1312 |
2.5178 |
3.1903 |
2.0219 |
| 1.7446 |
2.7577 |
3.4323 |
| H7 |
1.0900 |
2.1114 |
2.7847 |
2.8748 |
2.0491 |
1.7446 |
| 2.5043 |
3.5782 |
| H8 |
1.9142 |
2.3820 |
3.6684 |
2.3049 |
0.9445 |
2.7577 |
2.5043 |
| 4.1840 |
| H9 |
3.1942 |
1.8498 |
0.9460 |
2.2513 |
4.2389 |
3.4323 |
3.5782 |
4.1840 |
|
Maximum atom distance is 4.2389Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
114.483 |
|
C1 |
C2 |
O4 |
122.871 |
|
C2 |
C1 |
O5 |
112.329 |
|
O3 |
C2 |
O4 |
121.974 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
108.853 |
|
C2 |
C1 |
H6 |
109.462 |
|
C2 |
C1 |
H7 |
107.290 |
|
C2 |
O3 |
H9 |
108.717 |
|
O5 |
C1 |
H6 |
109.480 |
|
O5 |
C1 |
H7 |
111.029 |
|
H6 |
C1 |
H7 |
107.091 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.