|
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 CHOCOOH (oxo acetic acid)
1A' CS
1910171554
InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5) INChIKey=HHLFWLYXYJOTON-UHFFFAOYSA-N
B3PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7453 |
-0.7541 |
0.0000 |
|
-0.6855 |
-0.8089 |
0.0000 |
| C2 |
0.0000 |
0.5850 |
0.0000 |
|
0.5828 |
0.0516 |
0.0000 |
| O3 |
-0.1452 |
-1.7966 |
0.0000 |
|
-1.7768 |
-0.3030 |
0.0000 |
| O4 |
-0.5780 |
1.6330 |
0.0000 |
|
1.6776 |
-0.4317 |
0.0000 |
| O5 |
1.3232 |
0.4398 |
0.0000 |
|
0.3214 |
1.3568 |
0.0000 |
| H6 |
-1.8467 |
-0.6815 |
0.0000 |
|
-0.5160 |
-1.8996 |
0.0000 |
| H7 |
1.5182 |
-0.5135 |
0.0000 |
|
-0.6454 |
1.4670 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.5326 |
1.2028 |
2.3929 |
2.3883 |
1.1038 |
2.2763 |
| C2 |
1.5326 |
| 2.3860 |
1.1967 |
1.3311 |
2.2393 |
1.8740 |
| O3 |
1.2028 |
2.3860 |
| 3.4567 |
2.6753 |
2.0344 |
2.1007 |
| O4 |
2.3929 |
1.1967 |
3.4567 |
| 2.2446 |
2.6394 |
3.0002 |
| O5 |
2.3883 |
1.3311 |
2.6753 |
2.2446 |
| 3.3623 |
0.9730 |
| H6 |
1.1038 |
2.2393 |
2.0344 |
2.6394 |
3.3623 |
| 3.3691 |
| H7 |
2.2763 |
1.8740 |
2.1007 |
3.0002 |
0.9730 |
3.3691 |
|
Maximum atom distance is 3.4567Å
between atoms O3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
122.024 |
|
C1 |
C2 |
O5 |
112.832 |
|
C2 |
C1 |
O3 |
120.974 |
|
O4 |
C2 |
O5 |
125.145 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
115.323 |
|
C2 |
O5 |
H7 |
107.830 |
|
O3 |
C1 |
H6 |
123.703 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.