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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
PBE1PBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4920 |
0.0000 |
|
0.4769 |
-0.1210 |
0.0000 |
| C2 |
-0.2777 |
-0.9623 |
0.0000 |
|
-1.0011 |
-0.0325 |
0.0000 |
| C3 |
-0.5601 |
-2.1332 |
0.0000 |
|
-2.2055 |
-0.0183 |
0.0000 |
| O4 |
1.3936 |
0.7185 |
0.0000 |
|
1.0391 |
1.1741 |
0.0000 |
| O5 |
-0.8435 |
1.4147 |
0.0000 |
|
1.1638 |
-1.1655 |
0.0000 |
| H6 |
-0.8087 |
-3.1848 |
0.0000 |
|
-3.2859 |
-0.0007 |
0.0000 |
| H7 |
1.4347 |
1.7405 |
0.0000 |
|
2.0399 |
0.9627 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.4805 |
2.6843 |
1.4119 |
1.2502 |
3.7646 |
1.9020 |
| C2 |
1.4805 |
|
1.2045 |
2.3703 |
2.4434 |
2.2850 |
3.1996 |
| C3 |
2.6843 |
1.2045 |
| 3.4568 |
3.5592 |
1.0805 |
4.3572 |
| O4 |
1.4119 |
2.3703 |
3.4568 |
| 2.3429 |
4.4817 |
1.0228 |
| O5 |
1.2502 |
2.4434 |
3.5592 |
2.3429 |
| 4.5996 |
2.3014 |
| H6 |
3.7646 |
2.2850 |
1.0805 |
4.4817 |
4.5996 |
| 5.4122 |
| H7 |
1.9020 |
3.1996 |
4.3572 |
1.0228 |
2.3014 |
5.4122 |
|
Maximum atom distance is 5.4122Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
177.248 |
|
C2 |
C1 |
O4 |
110.043 |
|
C2 |
C1 |
O5 |
126.759 |
|
O4 |
C1 |
O5 |
123.198 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
H7 |
101.541 |
|
C2 |
C3 |
H6 |
179.739 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.