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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
PBEPBE/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4867 |
0.0000 |
|
0.4751 |
0.1055 |
0.0000 |
C2 |
-0.2112 |
-0.9437 |
0.0000 |
|
-0.8754 |
-0.4107 |
0.0000 |
C3 |
-0.4696 |
-2.1366 |
0.0000 |
|
-1.9840 |
-0.9216 |
0.0000 |
O4 |
1.3262 |
0.8028 |
0.0000 |
|
0.4962 |
1.4687 |
0.0000 |
O5 |
-0.8998 |
1.3178 |
0.0000 |
|
1.4815 |
-0.5927 |
0.0000 |
H6 |
-0.6940 |
-3.1878 |
0.0000 |
|
-2.9616 |
-1.3685 |
0.0000 |
H7 |
1.3670 |
1.7845 |
0.0000 |
|
1.4457 |
1.7213 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
C1 |
|
1.4458 |
2.6649 |
1.3634 |
1.2249 |
3.7395 |
1.8850 |
C2 |
1.4458 |
|
1.2206 |
2.3267 |
2.3640 |
2.2955 |
3.1517 |
C3 |
2.6649 |
1.2206 |
| 3.4445 |
3.4811 |
1.0749 |
4.3299 |
O4 |
1.3634 |
2.3267 |
3.4445 |
| 2.2848 |
4.4728 |
0.9826 |
O5 |
1.2249 |
2.3640 |
3.4811 |
2.2848 |
| 4.5103 |
2.3143 |
H6 |
3.7395 |
2.2955 |
1.0749 |
4.4728 |
4.5103 |
| 5.3825 |
H7 |
1.8850 |
3.1517 |
4.3299 |
0.9826 |
2.3143 |
5.3825 |
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Maximum atom distance is 5.3825Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
176.179 |
|
C2 |
C1 |
O4 |
111.806 |
C2 |
C1 |
O5 |
124.330 |
|
O4 |
C1 |
O5 |
123.864 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
H7 |
105.786 |
|
C2 |
C3 |
H6 |
179.827 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.