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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/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.3123 |
0.3785 |
0.0000 |
|
0.1176 |
1.3607 |
0.0000 |
| H2 |
1.7327 |
1.2239 |
0.0000 |
|
0.8657 |
1.9367 |
0.0000 |
| O3 |
-0.4864 |
1.6433 |
0.0000 |
|
1.7063 |
-0.1595 |
0.0000 |
| C4 |
0.0000 |
0.5653 |
0.0000 |
|
0.5546 |
0.1093 |
0.0000 |
| C5 |
-0.7951 |
-0.6851 |
0.0000 |
|
-0.5184 |
-0.9125 |
0.0000 |
| H6 |
-1.8551 |
-0.5241 |
0.0000 |
|
-0.1555 |
-1.9214 |
0.0000 |
| C7 |
-0.2689 |
-1.8912 |
0.0000 |
|
-1.8035 |
-0.6295 |
0.0000 |
| H8 |
0.7924 |
-2.0442 |
0.0000 |
|
-2.1588 |
0.3822 |
0.0000 |
| H9 |
-0.8935 |
-2.7641 |
0.0000 |
|
-2.5392 |
-1.4112 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
O3 |
C4 |
C5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
0.9441 |
2.1989 |
1.3255 |
2.3605 |
3.2935 |
2.7661 |
2.4778 |
3.8395 |
| H2 |
0.9441 |
| 2.2584 |
1.8536 |
3.1676 |
3.9910 |
3.7027 |
3.4006 |
4.7751 |
| O3 |
2.1989 |
2.2584 |
|
1.1826 |
2.3487 |
2.5634 |
3.5412 |
3.9029 |
4.4262 |
| C4 |
1.3255 |
1.8536 |
1.1826 |
|
1.4817 |
2.1513 |
2.4712 |
2.7272 |
3.4473 |
| C5 |
2.3605 |
3.1676 |
2.3487 |
1.4817 |
|
1.0722 |
1.3159 |
2.0898 |
2.0814 |
| H6 |
3.2935 |
3.9910 |
2.5634 |
2.1513 |
1.0722 |
| 2.0941 |
3.0529 |
2.4377 |
| C7 |
2.7661 |
3.7027 |
3.5412 |
2.4712 |
1.3159 |
2.0941 |
|
1.0723 |
1.0734 |
| H8 |
2.4778 |
3.4006 |
3.9029 |
2.7272 |
2.0898 |
3.0529 |
1.0723 |
| 1.8333 |
| H9 |
3.8395 |
4.7751 |
4.4262 |
3.4473 |
2.0814 |
2.4377 |
1.0734 |
1.8333 |
|
Maximum atom distance is 4.7751Å
between atoms H2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C4 |
O3 |
122.388 |
|
O1 |
C4 |
C5 |
114.349 |
|
O3 |
C4 |
C5 |
123.263 |
|
C4 |
C5 |
C7 |
123.979 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
O1 |
C4 |
108.341 |
|
C4 |
C5 |
H6 |
113.817 |
|
C5 |
C7 |
H8 |
121.773 |
|
C5 |
C7 |
H9 |
120.842 |
|
H6 |
C5 |
C7 |
122.204 |
|
H8 |
C7 |
H9 |
117.385 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.