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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
CID/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7792 |
-0.7285 |
0.0000 |
|
-0.6537 |
-0.8429 |
0.0000 |
| C2 |
0.0000 |
0.5841 |
0.0000 |
|
0.5816 |
0.0538 |
0.0000 |
| O3 |
-0.1839 |
-1.8015 |
0.0000 |
|
-1.7770 |
-0.3489 |
0.0000 |
| O4 |
-0.5378 |
1.6699 |
0.0000 |
|
1.7123 |
-0.3818 |
0.0000 |
| O5 |
1.3460 |
0.3889 |
0.0000 |
|
0.2634 |
1.3761 |
0.0000 |
| H6 |
-1.8615 |
-0.6147 |
0.0000 |
|
-0.4407 |
-1.9102 |
0.0000 |
| H7 |
1.5415 |
-0.5770 |
0.0000 |
|
-0.7165 |
1.4818 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.5264 |
1.2271 |
2.4105 |
2.4011 |
1.0883 |
2.3256 |
| C2 |
1.5264 |
| 2.3927 |
1.2117 |
1.3601 |
2.2141 |
1.9298 |
| O3 |
1.2271 |
2.3927 |
| 3.4894 |
2.6719 |
2.0550 |
2.1157 |
| O4 |
2.4105 |
1.2117 |
3.4894 |
| 2.2781 |
2.6404 |
3.0614 |
| O5 |
2.4011 |
1.3601 |
2.6719 |
2.2781 |
| 3.3609 |
0.9855 |
| H6 |
1.0883 |
2.2141 |
2.0550 |
2.6404 |
3.3609 |
| 3.4032 |
| H7 |
2.3256 |
1.9298 |
2.1157 |
3.0614 |
0.9855 |
3.4032 |
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Maximum atom distance is 3.4894Å
between atoms O3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
122.958 |
|
C1 |
C2 |
O5 |
112.444 |
|
C2 |
C1 |
O3 |
120.287 |
|
O4 |
C2 |
O5 |
124.598 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
114.689 |
|
C2 |
O5 |
H7 |
109.688 |
|
O3 |
C1 |
H6 |
125.023 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.