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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 CH2CHCHO (Acrolein)
1A' CS trans
1910171554
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 INChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N
B3LYP/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1617 |
-0.7513 |
0.0000 |
|
-0.6819 |
0.3545 |
0.0000 |
| C2 |
0.0000 |
0.7349 |
0.0000 |
|
0.5661 |
-0.4685 |
0.0000 |
| C3 |
1.2508 |
1.2824 |
0.0000 |
|
1.7854 |
0.1459 |
0.0000 |
| O4 |
-1.2471 |
-1.3283 |
0.0000 |
|
-1.8184 |
-0.1139 |
0.0000 |
| H5 |
0.7983 |
-1.3286 |
0.0000 |
|
-0.5146 |
1.4620 |
0.0000 |
| H6 |
-0.9107 |
1.3425 |
0.0000 |
|
0.4536 |
-1.5575 |
0.0000 |
| H7 |
1.4088 |
2.3667 |
0.0000 |
|
2.7214 |
-0.4236 |
0.0000 |
| H8 |
2.1461 |
0.6498 |
0.0000 |
|
1.8689 |
1.2391 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4950 |
2.4761 |
1.2292 |
1.1202 |
2.2238 |
3.4912 |
2.6998 |
| C2 |
1.4950 |
|
1.3654 |
2.4108 |
2.2125 |
1.0948 |
2.1558 |
2.1478 |
| C3 |
2.4761 |
1.3654 |
| 3.6132 |
2.6500 |
2.1623 |
1.0957 |
1.0963 |
| O4 |
1.2292 |
2.4108 |
3.6132 |
| 2.0454 |
2.6919 |
4.5504 |
3.9276 |
| H5 |
1.1202 |
2.2125 |
2.6500 |
2.0454 |
| 3.1710 |
3.7454 |
2.3939 |
| H6 |
2.2238 |
1.0948 |
2.1623 |
2.6919 |
3.1710 |
| 2.5355 |
3.1343 |
| H7 |
3.4912 |
2.1558 |
1.0957 |
4.5504 |
3.7454 |
2.5355 |
| 1.8685 |
| H8 |
2.6998 |
2.1478 |
1.0963 |
3.9276 |
2.3939 |
3.1343 |
1.8685 |
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Maximum atom distance is 4.5504Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.852 |
|
C2 |
C1 |
O4 |
124.202 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
117.503 |
|
C2 |
C1 |
H5 |
114.813 |
|
C2 |
C3 |
H7 |
121.934 |
|
C2 |
C3 |
H8 |
121.111 |
|
C3 |
C2 |
H6 |
122.646 |
|
O4 |
C1 |
H5 |
120.985 |
|
H7 |
C3 |
H8 |
116.955 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.