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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
B3LYP/CEP-121G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4801 |
0.0000 |
|
0.4689 |
0.1032 |
0.0000 |
C2 |
-0.2604 |
-0.9482 |
0.0000 |
|
-0.8700 |
-0.4582 |
0.0000 |
C3 |
-0.5287 |
-2.1390 |
0.0000 |
|
-1.9753 |
-0.9762 |
0.0000 |
O4 |
1.3668 |
0.7570 |
0.0000 |
|
0.4454 |
1.4976 |
0.0000 |
O5 |
-0.8679 |
1.3792 |
0.0000 |
|
1.5336 |
-0.5510 |
0.0000 |
H6 |
-0.7674 |
-3.1786 |
0.0000 |
|
-2.9393 |
-1.4329 |
0.0000 |
H7 |
1.5102 |
1.7317 |
0.0000 |
|
1.3665 |
1.8472 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
C1 |
|
1.4518 |
2.6720 |
1.3946 |
1.2496 |
3.7384 |
1.9614 |
C2 |
1.4518 |
|
1.2207 |
2.3569 |
2.4053 |
2.2874 |
3.2119 |
C3 |
2.6720 |
1.2207 |
| 3.4612 |
3.5346 |
1.0666 |
4.3748 |
O4 |
1.3946 |
2.3569 |
3.4612 |
| 2.3197 |
4.4770 |
0.9852 |
O5 |
1.2496 |
2.4053 |
3.5346 |
2.3197 |
| 4.5589 |
2.4040 |
H6 |
3.7384 |
2.2874 |
1.0666 |
4.4770 |
4.5589 |
| 5.4128 |
H7 |
1.9614 |
3.2119 |
4.3748 |
0.9852 |
2.4040 |
5.4128 |
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Maximum atom distance is 5.4128Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
177.637 |
|
C2 |
C1 |
O4 |
111.781 |
C2 |
C1 |
O5 |
125.680 |
|
O4 |
C1 |
O5 |
122.538 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
H7 |
109.816 |
|
C2 |
C3 |
H6 |
179.762 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.