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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/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1487 |
-0.7446 |
0.0000 |
|
-0.6741 |
0.3495 |
0.0000 |
| C2 |
0.0000 |
0.7183 |
0.0000 |
|
0.5606 |
-0.4491 |
0.0000 |
| C3 |
1.2051 |
1.2848 |
0.0000 |
|
1.7561 |
0.1371 |
0.0000 |
| O4 |
-1.2092 |
-1.3223 |
0.0000 |
|
-1.7880 |
-0.1169 |
0.0000 |
| H5 |
0.8064 |
-1.3096 |
0.0000 |
|
-0.5178 |
1.4482 |
0.0000 |
| H6 |
-0.9144 |
1.2993 |
0.0000 |
|
0.4423 |
-1.5260 |
0.0000 |
| H7 |
1.3387 |
2.3577 |
0.0000 |
|
2.6770 |
-0.4294 |
0.0000 |
| H8 |
2.1046 |
0.6801 |
0.0000 |
|
1.8466 |
1.2172 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4704 |
2.4395 |
1.2076 |
1.1098 |
2.1826 |
3.4405 |
2.6659 |
| C2 |
1.4704 |
|
1.3316 |
2.3719 |
2.1824 |
1.0833 |
2.1166 |
2.1049 |
| C3 |
2.4395 |
1.3316 |
| 3.5532 |
2.6249 |
2.1195 |
1.0812 |
1.0839 |
| O4 |
1.2076 |
2.3719 |
3.5532 |
| 2.0157 |
2.6381 |
4.4760 |
3.8717 |
| H5 |
1.1098 |
2.1824 |
2.6249 |
2.0157 |
| 3.1254 |
3.7058 |
2.3757 |
| H6 |
2.1826 |
1.0833 |
2.1195 |
2.6381 |
3.1254 |
| 2.4893 |
3.0818 |
| H7 |
3.4405 |
2.1166 |
1.0812 |
4.4760 |
3.7058 |
2.4893 |
| 1.8442 |
| H8 |
2.6659 |
2.1049 |
1.0839 |
3.8717 |
2.3757 |
3.0818 |
1.8442 |
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Maximum atom distance is 4.4760Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.982 |
|
C2 |
C1 |
O4 |
124.381 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.630 |
|
C2 |
C1 |
H5 |
114.803 |
|
C2 |
C3 |
H7 |
122.280 |
|
C2 |
C3 |
H8 |
120.908 |
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C3 |
C2 |
H6 |
122.388 |
|
O4 |
C1 |
H5 |
120.816 |
|
H7 |
C3 |
H8 |
116.811 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.