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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
HF/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.3182 |
0.3672 |
0.0000 |
|
0.1274 |
1.3624 |
0.0000 |
| H2 |
1.7338 |
1.2178 |
0.0000 |
|
0.8907 |
1.9224 |
0.0000 |
| O3 |
-0.4622 |
1.6467 |
0.0000 |
|
1.7026 |
-0.1625 |
0.0000 |
| C4 |
0.0000 |
0.5578 |
0.0000 |
|
0.5489 |
0.0990 |
0.0000 |
| C5 |
-0.8057 |
-0.6776 |
0.0000 |
|
-0.5238 |
-0.9132 |
0.0000 |
| H6 |
-1.8649 |
-0.5107 |
0.0000 |
|
-0.1716 |
-1.9259 |
0.0000 |
| C7 |
-0.2888 |
-1.8842 |
0.0000 |
|
-1.8030 |
-0.6186 |
0.0000 |
| H8 |
0.7717 |
-2.0438 |
0.0000 |
|
-2.1483 |
0.3967 |
0.0000 |
| H9 |
-0.9219 |
-2.7503 |
0.0000 |
|
-2.5430 |
-1.3955 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
O3 |
C4 |
C5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
0.9467 |
2.1925 |
1.3319 |
2.3670 |
3.3019 |
2.7660 |
2.4721 |
3.8389 |
| H2 |
0.9467 |
| 2.2375 |
1.8552 |
3.1688 |
3.9922 |
3.7031 |
3.4005 |
4.7748 |
| O3 |
2.1925 |
2.2375 |
|
1.1830 |
2.3496 |
2.5733 |
3.5351 |
3.8913 |
4.4210 |
| C4 |
1.3319 |
1.8552 |
1.1830 |
|
1.4749 |
2.1493 |
2.4589 |
2.7136 |
3.4342 |
| C5 |
2.3670 |
3.1688 |
2.3496 |
1.4749 |
|
1.0722 |
1.3126 |
2.0868 |
2.0760 |
| H6 |
3.3019 |
3.9922 |
2.5733 |
2.1493 |
1.0722 |
| 2.0906 |
3.0499 |
2.4300 |
| C7 |
2.7660 |
3.7031 |
3.5351 |
2.4589 |
1.3126 |
2.0906 |
|
1.0724 |
1.0729 |
| H8 |
2.4721 |
3.4005 |
3.8913 |
2.7136 |
2.0868 |
3.0499 |
1.0724 |
| 1.8351 |
| H9 |
3.8389 |
4.7748 |
4.4210 |
3.4342 |
2.0760 |
2.4300 |
1.0729 |
1.8351 |
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Maximum atom distance is 4.7748Å
between atoms H2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C4 |
O3 |
121.224 |
|
O1 |
C4 |
C5 |
114.886 |
|
O3 |
C4 |
C5 |
123.890 |
|
C4 |
C5 |
C7 |
123.696 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
O1 |
C4 |
107.813 |
|
C4 |
C5 |
H6 |
114.157 |
|
C5 |
C7 |
H8 |
121.750 |
|
C5 |
C7 |
H9 |
120.642 |
|
H6 |
C5 |
C7 |
122.147 |
|
H8 |
C7 |
H9 |
117.608 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.