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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 C3H2O2 (Propiolic acid)
1A' CS
1910171554
InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5) INChIKey=UORVCLMRJXCDCP-UHFFFAOYSA-N
MP2/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5068 |
0.0000 |
|
0.4953 |
-0.1073 |
0.0000 |
| C2 |
-0.2176 |
-0.9516 |
0.0000 |
|
-0.9761 |
-0.0112 |
0.0000 |
| C3 |
-0.4800 |
-2.1830 |
0.0000 |
|
-2.2351 |
-0.0070 |
0.0000 |
| O4 |
1.3337 |
0.8017 |
0.0000 |
|
1.0659 |
1.1338 |
0.0000 |
| O5 |
-0.8970 |
1.3505 |
0.0000 |
|
1.1300 |
-1.1626 |
0.0000 |
| H6 |
-0.6945 |
-3.2360 |
0.0000 |
|
-3.3097 |
0.0062 |
0.0000 |
| H7 |
1.3860 |
1.7854 |
0.0000 |
|
2.0383 |
0.9767 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.4745 |
2.7322 |
1.3660 |
1.2315 |
3.8067 |
1.8857 |
| C2 |
1.4745 |
|
1.2590 |
2.3411 |
2.4003 |
2.3336 |
3.1722 |
| C3 |
2.7322 |
1.2590 |
| 3.4926 |
3.5580 |
1.0746 |
4.3852 |
| O4 |
1.3660 |
2.3411 |
3.4926 |
| 2.2973 |
4.5185 |
0.9850 |
| O5 |
1.2315 |
2.4003 |
3.5580 |
2.2973 |
| 4.5910 |
2.3241 |
| H6 |
3.8067 |
2.3336 |
1.0746 |
4.5185 |
4.5910 |
| 5.4353 |
| H7 |
1.8857 |
3.1722 |
4.3852 |
0.9850 |
2.3241 |
5.4353 |
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Maximum atom distance is 5.4353Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
176.454 |
|
C2 |
C1 |
O4 |
110.955 |
|
C2 |
C1 |
O5 |
124.762 |
|
O4 |
C1 |
O5 |
124.283 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
H7 |
105.515 |
|
C2 |
C3 |
H6 |
179.487 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.