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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
B3LYP/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7453 |
-0.7594 |
0.0000 |
|
-0.8266 |
-0.6699 |
0.0000 |
| C2 |
0.0000 |
0.5814 |
0.0000 |
|
0.5788 |
-0.0551 |
0.0000 |
| O3 |
-0.1486 |
-1.8036 |
0.0000 |
|
-1.8096 |
0.0231 |
0.0000 |
| O4 |
-0.5836 |
1.6282 |
0.0000 |
|
1.5655 |
-0.7354 |
0.0000 |
| O5 |
1.3288 |
0.4554 |
0.0000 |
|
0.5794 |
1.2796 |
0.0000 |
| H6 |
-1.8428 |
-0.6786 |
0.0000 |
|
-0.8503 |
-1.7701 |
0.0000 |
| H7 |
1.5418 |
-0.4945 |
0.0000 |
|
-0.3461 |
1.5818 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.5340 |
1.2027 |
2.3931 |
2.4037 |
1.1005 |
2.3024 |
| C2 |
1.5340 |
| 2.3897 |
1.1985 |
1.3348 |
2.2324 |
1.8802 |
| O3 |
1.2027 |
2.3897 |
| 3.4593 |
2.6993 |
2.0337 |
2.1381 |
| O4 |
2.3931 |
1.1985 |
3.4593 |
| 2.2434 |
2.6281 |
3.0040 |
| O5 |
2.4037 |
1.3348 |
2.6993 |
2.2434 |
| 3.3683 |
0.9736 |
| H6 |
1.1005 |
2.2324 |
2.0337 |
2.6281 |
3.3683 |
| 3.3897 |
| H7 |
2.3024 |
1.8802 |
2.1381 |
3.0040 |
0.9736 |
3.3897 |
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Maximum atom distance is 3.4593Å
between atoms O3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
121.791 |
|
C1 |
C2 |
O5 |
113.650 |
|
C2 |
C1 |
O3 |
121.190 |
|
O4 |
C2 |
O5 |
124.559 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
114.859 |
|
C2 |
O5 |
H7 |
108.055 |
|
O3 |
C1 |
H6 |
123.951 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.