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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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1524 |
-0.7438 |
0.0000 |
|
-0.4820 |
-0.5867 |
0.0000 |
| C2 |
0.0000 |
0.7220 |
0.0000 |
|
0.5609 |
0.4545 |
0.0000 |
| C3 |
1.2143 |
1.2820 |
0.0000 |
|
0.2316 |
1.7505 |
0.0000 |
| O4 |
-1.2178 |
-1.3237 |
0.0000 |
|
-0.2618 |
-1.7795 |
0.0000 |
| H5 |
0.8122 |
-1.3016 |
0.0000 |
|
-1.5226 |
-0.1884 |
0.0000 |
| H6 |
-0.9146 |
1.3082 |
0.0000 |
|
1.5922 |
0.1130 |
0.0000 |
| H7 |
1.3627 |
2.3566 |
0.0000 |
|
0.9731 |
2.5423 |
0.0000 |
| H8 |
2.1106 |
0.6658 |
0.0000 |
|
-0.8115 |
2.0590 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4737 |
2.4437 |
1.2130 |
1.1142 |
2.1890 |
3.4507 |
2.6661 |
| C2 |
1.4737 |
|
1.3372 |
2.3807 |
2.1805 |
1.0863 |
2.1281 |
2.1114 |
| C3 |
2.4437 |
1.3372 |
| 3.5644 |
2.6147 |
2.1290 |
1.0848 |
1.0878 |
| O4 |
1.2130 |
2.3807 |
3.5644 |
| 2.0301 |
2.6493 |
4.4948 |
3.8777 |
| H5 |
1.1142 |
2.1805 |
2.6147 |
2.0301 |
| 3.1293 |
3.6994 |
2.3572 |
| H6 |
2.1890 |
1.0863 |
2.1290 |
2.6493 |
3.1293 |
| 2.5070 |
3.0927 |
| H7 |
3.4507 |
2.1281 |
1.0848 |
4.4948 |
3.6994 |
2.5070 |
| 1.8489 |
| H8 |
2.6661 |
2.1114 |
1.0878 |
3.8777 |
2.3572 |
3.0927 |
1.8489 |
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Maximum atom distance is 4.4948Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.695 |
|
C2 |
C1 |
O4 |
124.497 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.723 |
|
C2 |
C1 |
H5 |
114.106 |
|
C2 |
C3 |
H7 |
122.621 |
|
C2 |
C3 |
H8 |
120.732 |
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C3 |
C2 |
H6 |
122.582 |
|
O4 |
C1 |
H5 |
121.398 |
|
H7 |
C3 |
H8 |
116.647 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.