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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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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
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7598 |
-0.7449 |
0.0000 |
|
-0.6757 |
-0.8220 |
0.0000 |
| C2 |
0.0000 |
0.5903 |
0.0000 |
|
0.5881 |
0.0516 |
0.0000 |
| O3 |
-0.1498 |
-1.8037 |
0.0000 |
|
-1.7837 |
-0.3068 |
0.0000 |
| O4 |
-0.5599 |
1.6692 |
0.0000 |
|
1.7117 |
-0.4119 |
0.0000 |
| O5 |
1.3345 |
0.4065 |
0.0000 |
|
0.2883 |
1.3650 |
0.0000 |
| H6 |
-1.8793 |
-0.6649 |
0.0000 |
|
-0.4982 |
-1.9302 |
0.0000 |
| H7 |
1.4392 |
-0.5835 |
0.0000 |
|
-0.7070 |
1.3828 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.5363 |
1.2219 |
2.4223 |
2.3900 |
1.1224 |
2.2050 |
| C2 |
1.5363 |
| 2.3987 |
1.2155 |
1.3472 |
2.2600 |
1.8572 |
| O3 |
1.2219 |
2.3987 |
| 3.4970 |
2.6623 |
2.0708 |
2.0034 |
| O4 |
2.4223 |
1.2155 |
3.4970 |
| 2.2767 |
2.6812 |
3.0118 |
| O5 |
2.3900 |
1.3472 |
2.6623 |
2.2767 |
| 3.3877 |
0.9955 |
| H6 |
1.1224 |
2.2600 |
2.0708 |
2.6812 |
3.3877 |
| 3.3196 |
| H7 |
2.2050 |
1.8572 |
2.0034 |
3.0118 |
0.9955 |
3.3196 |
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Maximum atom distance is 3.4970Å
between atoms O3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
122.930 |
|
C1 |
C2 |
O5 |
111.798 |
|
C2 |
C1 |
O3 |
120.408 |
|
O4 |
C2 |
O5 |
125.273 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
115.554 |
|
C2 |
O5 |
H7 |
103.880 |
|
O3 |
C1 |
H6 |
124.038 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.