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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
B1B95/CEP-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1665 |
-0.7466 |
0.0000 |
|
-0.4705 |
-0.6031 |
0.0000 |
C2 |
0.0000 |
0.7364 |
0.0000 |
|
0.5685 |
0.4681 |
0.0000 |
C3 |
1.2551 |
1.2705 |
0.0000 |
|
0.1829 |
1.7765 |
0.0000 |
O4 |
-1.2483 |
-1.3210 |
0.0000 |
|
-0.2261 |
-1.8033 |
0.0000 |
H5 |
0.7919 |
-1.3247 |
0.0000 |
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-1.5260 |
-0.2308 |
0.0000 |
H6 |
-0.9052 |
1.3501 |
0.0000 |
|
1.6176 |
0.1595 |
0.0000 |
H7 |
1.4255 |
2.3523 |
0.0000 |
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0.9096 |
2.5957 |
0.0000 |
H8 |
2.1429 |
0.6282 |
0.0000 |
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-0.8773 |
2.0535 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.4923 |
2.4677 |
1.2248 |
1.1192 |
2.2230 |
3.4839 |
2.6876 |
C2 |
1.4923 |
|
1.3640 |
2.4065 |
2.2080 |
1.0936 |
2.1548 |
2.1456 |
C3 |
2.4677 |
1.3640 |
| 3.6031 |
2.6362 |
2.1617 |
1.0951 |
1.0958 |
O4 |
1.2248 |
2.4065 |
3.6031 |
| 2.0402 |
2.6930 |
4.5433 |
3.9114 |
H5 |
1.1192 |
2.2080 |
2.6362 |
2.0402 |
| 3.1677 |
3.7311 |
2.3747 |
H6 |
2.2230 |
1.0936 |
2.1617 |
2.6930 |
3.1677 |
| 2.5370 |
3.1324 |
H7 |
3.4839 |
2.1548 |
1.0951 |
4.5433 |
3.7311 |
2.5370 |
| 1.8673 |
H8 |
2.6876 |
2.1456 |
1.0958 |
3.9114 |
2.3747 |
3.1324 |
1.8673 |
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Maximum atom distance is 4.5433Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
119.456 |
|
C2 |
C1 |
O4 |
124.370 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
117.729 |
|
C2 |
C1 |
H5 |
114.694 |
C2 |
C3 |
H7 |
122.006 |
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C2 |
C3 |
H8 |
121.065 |
C3 |
C2 |
H6 |
122.815 |
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O4 |
C1 |
H5 |
120.936 |
H7 |
C3 |
H8 |
116.929 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.