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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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.3586 |
0.2426 |
0.0000 |
|
0.0042 |
1.3801 |
0.0000 |
| H2 |
1.8713 |
1.0955 |
0.0000 |
|
0.7557 |
2.0324 |
0.0000 |
| O3 |
-0.4009 |
1.7454 |
0.0000 |
|
1.7884 |
-0.0933 |
0.0000 |
| C4 |
0.0000 |
0.5725 |
0.0000 |
|
0.5639 |
0.0989 |
0.0000 |
| C5 |
-0.8589 |
-0.6421 |
0.0000 |
|
-0.4840 |
-0.9569 |
0.0000 |
| H6 |
-1.9251 |
-0.4423 |
0.0000 |
|
-0.1030 |
-1.9725 |
0.0000 |
| C7 |
-0.3600 |
-1.8873 |
0.0000 |
|
-1.7968 |
-0.6806 |
0.0000 |
| H8 |
0.7107 |
-2.0565 |
0.0000 |
|
-2.1483 |
0.3447 |
0.0000 |
| H9 |
-1.0059 |
-2.7592 |
0.0000 |
|
-2.5439 |
-1.4675 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
O3 |
C4 |
C5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
0.9952 |
2.3139 |
1.3981 |
2.3874 |
3.3544 |
2.7368 |
2.3886 |
3.8212 |
| H2 |
0.9952 |
| 2.3633 |
1.9430 |
3.2362 |
4.0960 |
3.7250 |
3.3589 |
4.8101 |
| O3 |
2.3139 |
2.3633 |
|
1.2394 |
2.4309 |
2.6663 |
3.6329 |
3.9610 |
4.5450 |
| C4 |
1.3981 |
1.9430 |
1.2394 |
|
1.4876 |
2.1762 |
2.4861 |
2.7234 |
3.4803 |
| C5 |
2.3874 |
3.2362 |
2.4309 |
1.4876 |
|
1.0847 |
1.3415 |
2.1129 |
2.1222 |
| H6 |
3.3544 |
4.0960 |
2.6663 |
2.1762 |
1.0847 |
| 2.1302 |
3.0908 |
2.4926 |
| C7 |
2.7368 |
3.7250 |
3.6329 |
2.4861 |
1.3415 |
2.1302 |
|
1.0840 |
1.0851 |
| H8 |
2.3886 |
3.3589 |
3.9610 |
2.7234 |
2.1129 |
3.0908 |
1.0840 |
| 1.8549 |
| H9 |
3.8212 |
4.8101 |
4.5450 |
3.4803 |
2.1222 |
2.4926 |
1.0851 |
1.8549 |
|
Maximum atom distance is 4.8101Å
between atoms H2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C4 |
O3 |
122.521 |
|
O1 |
C4 |
C5 |
111.615 |
|
O3 |
C4 |
C5 |
125.864 |
|
C4 |
C5 |
C7 |
122.902 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
O1 |
C4 |
107.358 |
|
C4 |
C5 |
H6 |
114.653 |
|
C5 |
C7 |
H8 |
120.809 |
|
C5 |
C7 |
H9 |
121.635 |
|
H6 |
C5 |
C7 |
122.445 |
|
H8 |
C7 |
H9 |
117.556 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.