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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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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/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
1.3143 |
0.3679 |
0.0000 |
|
0.0873 |
1.3620 |
0.0000 |
H2 |
1.7380 |
1.2130 |
0.0000 |
|
0.8261 |
1.9518 |
0.0000 |
O3 |
-0.4779 |
1.6496 |
0.0000 |
|
1.7128 |
-0.1254 |
0.0000 |
C4 |
0.0000 |
0.5671 |
0.0000 |
|
0.5547 |
0.1176 |
0.0000 |
C5 |
-0.7999 |
-0.6811 |
0.0000 |
|
-0.5004 |
-0.9238 |
0.0000 |
H6 |
-1.8614 |
-0.5164 |
0.0000 |
|
-0.1191 |
-1.9280 |
0.0000 |
C7 |
-0.2755 |
-1.8907 |
0.0000 |
|
-1.7924 |
-0.6617 |
0.0000 |
H8 |
0.7878 |
-2.0441 |
0.0000 |
|
-2.1630 |
0.3467 |
0.0000 |
H9 |
-0.9028 |
-2.7643 |
0.0000 |
|
-2.5169 |
-1.4566 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
H2 |
O3 |
C4 |
C5 |
H6 |
C7 |
H8 |
H9 |
O1 |
|
0.9453 |
2.2033 |
1.3293 |
2.3601 |
3.2965 |
2.7620 |
2.4688 |
3.8375 |
H2 |
0.9453 |
| 2.2585 |
1.8541 |
3.1668 |
3.9933 |
3.6996 |
3.3928 |
4.7742 |
O3 |
2.2033 |
2.2585 |
|
1.1833 |
2.3528 |
2.5701 |
3.5460 |
3.9045 |
4.4342 |
C4 |
1.3293 |
1.8541 |
1.1833 |
|
1.4825 |
2.1538 |
2.4731 |
2.7274 |
3.4515 |
C5 |
2.3601 |
3.1668 |
2.3528 |
1.4825 |
|
1.0742 |
1.3183 |
2.0925 |
2.0857 |
H6 |
3.2965 |
3.9933 |
2.5701 |
2.1538 |
1.0742 |
| 2.0985 |
3.0581 |
2.4437 |
C7 |
2.7620 |
3.6996 |
3.5460 |
2.4731 |
1.3183 |
2.0985 |
|
1.0743 |
1.0755 |
H8 |
2.4688 |
3.3928 |
3.9045 |
2.7274 |
2.0925 |
3.0581 |
1.0743 |
| 1.8377 |
H9 |
3.8375 |
4.7742 |
4.4342 |
3.4515 |
2.0857 |
2.4437 |
1.0755 |
1.8377 |
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Maximum atom distance is 4.7742Å
between atoms H2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C4 |
O3 |
122.437 |
|
O1 |
C4 |
C5 |
114.039 |
O3 |
C4 |
C5 |
123.524 |
|
C4 |
C5 |
C7 |
123.906 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
O1 |
C4 |
108.012 |
|
C4 |
C5 |
H6 |
113.834 |
C5 |
C7 |
H8 |
121.649 |
|
C5 |
C7 |
H9 |
120.877 |
H6 |
C5 |
C7 |
122.260 |
|
H8 |
C7 |
H9 |
117.474 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.