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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
HSEh1PBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.3328 |
0.3372 |
0.0000 |
|
0.5654 |
1.2531 |
0.0000 |
| H2 |
1.7545 |
1.2094 |
0.0000 |
|
1.4979 |
1.5156 |
0.0000 |
| O3 |
-0.4661 |
1.6811 |
0.0000 |
|
1.5735 |
-0.7533 |
0.0000 |
| C4 |
0.0000 |
0.5626 |
0.0000 |
|
0.5539 |
-0.0985 |
0.0000 |
| C5 |
-0.8112 |
-0.6687 |
0.0000 |
|
-0.8004 |
-0.6816 |
0.0000 |
| H6 |
-1.8817 |
-0.4888 |
0.0000 |
|
-0.8107 |
-1.7671 |
0.0000 |
| C7 |
-0.2962 |
-1.8991 |
0.0000 |
|
-1.9216 |
0.0410 |
0.0000 |
| H8 |
0.7771 |
-2.0626 |
0.0000 |
|
-1.8946 |
1.1263 |
0.0000 |
| H9 |
-0.9386 |
-2.7742 |
0.0000 |
|
-2.8957 |
-0.4383 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
O3 |
C4 |
C5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
0.9687 |
2.2455 |
1.3517 |
2.3683 |
3.3190 |
2.7667 |
2.4633 |
3.8523 |
| H2 |
0.9687 |
| 2.2702 |
1.8699 |
3.1796 |
4.0132 |
3.7239 |
3.4148 |
4.8085 |
| O3 |
2.2455 |
2.2702 |
|
1.2117 |
2.3750 |
2.5908 |
3.5842 |
3.9447 |
4.4803 |
| C4 |
1.3517 |
1.8699 |
1.2117 |
|
1.4745 |
2.1555 |
2.4795 |
2.7378 |
3.4663 |
| C5 |
2.3683 |
3.1796 |
2.3750 |
1.4745 |
|
1.0855 |
1.3339 |
2.1133 |
2.1094 |
| H6 |
3.3190 |
4.0132 |
2.5908 |
2.1555 |
1.0855 |
| 2.1220 |
3.0897 |
2.4724 |
| C7 |
2.7667 |
3.7239 |
3.5842 |
2.4795 |
1.3339 |
2.1220 |
|
1.0857 |
1.0856 |
| H8 |
2.4633 |
3.4148 |
3.9447 |
2.7378 |
2.1133 |
3.0897 |
1.0857 |
| 1.8575 |
| H9 |
3.8523 |
4.8085 |
4.4803 |
3.4663 |
2.1094 |
2.4724 |
1.0856 |
1.8575 |
|
Maximum atom distance is 4.8085Å
between atoms H2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C4 |
O3 |
122.223 |
|
O1 |
C4 |
C5 |
113.780 |
|
O3 |
C4 |
C5 |
123.997 |
|
C4 |
C5 |
C7 |
123.906 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
O1 |
C4 |
106.205 |
|
C4 |
C5 |
H6 |
113.839 |
|
C5 |
C7 |
H8 |
121.376 |
|
C5 |
C7 |
H9 |
121.002 |
|
H6 |
C5 |
C7 |
122.255 |
|
H8 |
C7 |
H9 |
117.622 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.