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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 CH2CHCHO (Acrolein)
1A' CS trans
1910171554
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 INChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N
CBS-Q
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1510 |
-0.7547 |
0.0000 |
|
-0.6851 |
0.3508 |
0.0000 |
| C2 |
0.0000 |
0.7185 |
0.0000 |
|
0.5628 |
-0.4466 |
0.0000 |
| C3 |
1.1956 |
1.2845 |
0.0000 |
|
1.7494 |
0.1381 |
0.0000 |
| O4 |
-1.1962 |
-1.3140 |
0.0000 |
|
-1.7729 |
-0.1203 |
0.0000 |
| H5 |
0.7915 |
-1.3192 |
0.0000 |
|
-0.5414 |
1.4400 |
0.0000 |
| H6 |
-0.9121 |
1.2933 |
0.0000 |
|
0.4462 |
-1.5184 |
0.0000 |
| H7 |
1.3235 |
2.3545 |
0.0000 |
|
2.6670 |
-0.4267 |
0.0000 |
| H8 |
2.0995 |
0.6939 |
0.0000 |
|
1.8486 |
1.2133 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4809 |
2.4438 |
1.1855 |
1.0987 |
2.1849 |
3.4411 |
2.6765 |
| C2 |
1.4809 |
|
1.3229 |
2.3584 |
2.1860 |
1.0782 |
2.1043 |
2.0996 |
| C3 |
2.4438 |
1.3229 |
| 3.5318 |
2.6349 |
2.1078 |
1.0775 |
1.0797 |
| O4 |
1.1855 |
2.3584 |
3.5318 |
| 1.9878 |
2.6228 |
4.4505 |
3.8592 |
| H5 |
1.0987 |
2.1860 |
2.6349 |
1.9878 |
| 3.1189 |
3.7120 |
2.4007 |
| H6 |
2.1849 |
1.0782 |
2.1078 |
2.6228 |
3.1189 |
| 2.4747 |
3.0707 |
| H7 |
3.4411 |
2.1043 |
1.0775 |
4.4505 |
3.7120 |
2.4747 |
| 1.8329 |
| H8 |
2.6765 |
2.0996 |
1.0797 |
3.8592 |
2.4007 |
3.0707 |
1.8329 |
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Maximum atom distance is 4.4505Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.189 |
|
C2 |
C1 |
O4 |
124.008 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.367 |
|
C2 |
C1 |
H5 |
115.064 |
|
C2 |
C3 |
H7 |
122.152 |
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C2 |
C3 |
H8 |
121.502 |
|
C3 |
C2 |
H6 |
122.443 |
|
O4 |
C1 |
H5 |
120.928 |
|
H7 |
C3 |
H8 |
116.346 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.