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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
CCD/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1297 |
-0.7610 |
0.0000 |
|
-0.5163 |
-0.5739 |
0.0000 |
C2 |
0.0000 |
0.7209 |
0.0000 |
|
0.5653 |
0.4473 |
0.0000 |
C3 |
1.2106 |
1.3263 |
0.0000 |
|
0.2889 |
1.7724 |
0.0000 |
O4 |
-1.2289 |
-1.3539 |
0.0000 |
|
-0.2993 |
-1.8038 |
0.0000 |
H5 |
0.8175 |
-1.3377 |
0.0000 |
|
-1.5563 |
-0.1889 |
0.0000 |
H6 |
-0.9334 |
1.2912 |
0.0000 |
|
1.5917 |
0.0691 |
0.0000 |
H7 |
1.3202 |
2.4120 |
0.0000 |
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1.0724 |
2.5320 |
0.0000 |
H8 |
2.1412 |
0.7491 |
0.0000 |
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-0.7411 |
2.1439 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.4875 |
2.4806 |
1.2489 |
1.1090 |
2.2039 |
3.4886 |
2.7271 |
C2 |
1.4875 |
|
1.3536 |
2.4114 |
2.2150 |
1.0939 |
2.1455 |
2.1414 |
C3 |
2.4806 |
1.3536 |
| 3.6242 |
2.6929 |
2.1444 |
1.0912 |
1.0950 |
O4 |
1.2489 |
2.4114 |
3.6242 |
| 2.0464 |
2.6615 |
4.5476 |
3.9724 |
H5 |
1.1090 |
2.2150 |
2.6929 |
2.0464 |
| 3.1586 |
3.7833 |
2.4712 |
H6 |
2.2039 |
1.0939 |
2.1444 |
2.6615 |
3.1586 |
| 2.5170 |
3.1220 |
H7 |
3.4886 |
2.1455 |
1.0912 |
4.5476 |
3.7833 |
2.5170 |
| 1.8546 |
H8 |
2.7271 |
2.1414 |
1.0950 |
3.9724 |
2.4712 |
3.1220 |
1.8546 |
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Maximum atom distance is 4.5476Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
121.573 |
|
C2 |
C1 |
O4 |
123.347 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
116.421 |
|
C2 |
C1 |
H5 |
116.332 |
C2 |
C3 |
H7 |
122.333 |
|
C2 |
C3 |
H8 |
121.617 |
C3 |
C2 |
H6 |
122.006 |
|
O4 |
C1 |
H5 |
120.321 |
H7 |
C3 |
H8 |
116.049 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.