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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
CCSD/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4952 |
0.0000 |
|
0.4832 |
-0.1084 |
0.0000 |
C2 |
-0.2331 |
-0.9428 |
0.0000 |
|
-0.9710 |
-0.0210 |
0.0000 |
C3 |
-0.4788 |
-2.1290 |
0.0000 |
|
-2.1821 |
-0.0011 |
0.0000 |
O4 |
1.3209 |
0.7780 |
0.0000 |
|
1.0483 |
1.1185 |
0.0000 |
O5 |
-0.8745 |
1.3324 |
0.0000 |
|
1.1086 |
-1.1450 |
0.0000 |
H6 |
-0.6873 |
-3.1781 |
0.0000 |
|
-3.2515 |
0.0252 |
0.0000 |
H7 |
1.3871 |
1.7542 |
0.0000 |
|
2.0153 |
0.9694 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
C1 |
|
1.4568 |
2.6675 |
1.3508 |
1.2106 |
3.7371 |
1.8732 |
C2 |
1.4568 |
|
1.2113 |
2.3187 |
2.3639 |
2.2810 |
3.1462 |
C3 |
2.6675 |
1.2113 |
| 3.4190 |
3.4839 |
1.0697 |
4.3081 |
O4 |
1.3508 |
2.3187 |
3.4190 |
| 2.2643 |
4.4367 |
0.9784 |
O5 |
1.2106 |
2.3639 |
3.4839 |
2.2643 |
| 4.5144 |
2.3005 |
H6 |
3.7371 |
2.2810 |
1.0697 |
4.4367 |
4.5144 |
| 5.3508 |
H7 |
1.8732 |
3.1462 |
4.3081 |
0.9784 |
2.3005 |
5.3508 |
|
Maximum atom distance is 5.3508Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
177.503 |
|
C2 |
C1 |
O4 |
111.291 |
C2 |
C1 |
O5 |
124.546 |
|
O4 |
C1 |
O5 |
124.163 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
H7 |
105.965 |
|
C2 |
C3 |
H6 |
179.538 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.