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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C3H4O2 (2-Propenoic acid)
1A' CS
1910171554
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5) INChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.3323 |
0.3513 |
0.0000 |
|
0.5822 |
1.2487 |
0.0000 |
| H2 |
1.7405 |
1.2251 |
0.0000 |
|
1.5147 |
1.4953 |
0.0000 |
| O3 |
-0.4670 |
1.6690 |
0.0000 |
|
1.5596 |
-0.7559 |
0.0000 |
| C4 |
0.0000 |
0.5595 |
0.0000 |
|
0.5506 |
-0.0993 |
0.0000 |
| C5 |
-0.8087 |
-0.6750 |
0.0000 |
|
-0.8079 |
-0.6760 |
0.0000 |
| H6 |
-1.8758 |
-0.5040 |
0.0000 |
|
-0.8291 |
-1.7565 |
0.0000 |
| C7 |
-0.2952 |
-1.8947 |
0.0000 |
|
-1.9170 |
0.0459 |
0.0000 |
| H8 |
0.7734 |
-2.0568 |
0.0000 |
|
-1.8868 |
1.1263 |
0.0000 |
| H9 |
-0.9371 |
-2.7647 |
0.0000 |
|
-2.8872 |
-0.4313 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
O3 |
C4 |
C5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
0.9645 |
2.2302 |
1.3484 |
2.3743 |
3.3201 |
2.7736 |
2.4721 |
3.8548 |
| H2 |
0.9645 |
| 2.2516 |
1.8634 |
3.1795 |
4.0084 |
3.7252 |
3.4215 |
4.8050 |
| O3 |
2.2302 |
2.2516 |
|
1.2038 |
2.3688 |
2.5898 |
3.5678 |
3.9269 |
4.4586 |
| C4 |
1.3484 |
1.8634 |
1.2038 |
|
1.4758 |
2.1563 |
2.4718 |
2.7282 |
3.4538 |
| C5 |
2.3743 |
3.1795 |
2.3688 |
1.4758 |
|
1.0807 |
1.3234 |
2.1006 |
2.0936 |
| H6 |
3.3201 |
4.0084 |
2.5898 |
2.1563 |
1.0807 |
| 2.1053 |
3.0707 |
2.4478 |
| C7 |
2.7736 |
3.7252 |
3.5678 |
2.4718 |
1.3234 |
2.1053 |
|
1.0808 |
1.0812 |
| H8 |
2.4721 |
3.4215 |
3.9269 |
2.7282 |
2.1006 |
3.0707 |
1.0808 |
| 1.8512 |
| H9 |
3.8548 |
4.8050 |
4.4586 |
3.4538 |
2.0936 |
2.4478 |
1.0812 |
1.8512 |
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Maximum atom distance is 4.8050Å
between atoms H2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C4 |
O3 |
121.706 |
|
O1 |
C4 |
C5 |
114.348 |
|
O3 |
C4 |
C5 |
123.946 |
|
C4 |
C5 |
C7 |
123.935 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
O1 |
C4 |
106.156 |
|
C4 |
C5 |
H6 |
114.125 |
|
C5 |
C7 |
H8 |
121.462 |
|
C5 |
C7 |
H9 |
120.744 |
|
H6 |
C5 |
C7 |
121.940 |
|
H8 |
C7 |
H9 |
117.794 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.