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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
HSEh1PBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1476 |
-0.7370 |
0.0000 |
|
-0.4799 |
-0.5785 |
0.0000 |
| C2 |
0.0000 |
0.7266 |
0.0000 |
|
0.5647 |
0.4573 |
0.0000 |
| C3 |
1.2123 |
1.2820 |
0.0000 |
|
0.2334 |
1.7489 |
0.0000 |
| O4 |
-1.2214 |
-1.3372 |
0.0000 |
|
-0.2706 |
-1.7908 |
0.0000 |
| H5 |
0.8280 |
-1.2656 |
0.0000 |
|
-1.5046 |
-0.1530 |
0.0000 |
| H6 |
-0.9123 |
1.3140 |
0.0000 |
|
1.5953 |
0.1179 |
0.0000 |
| H7 |
1.3595 |
2.3561 |
0.0000 |
|
0.9756 |
2.5392 |
0.0000 |
| H8 |
2.1083 |
0.6640 |
0.0000 |
|
-0.8108 |
2.0563 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4711 |
2.4343 |
1.2301 |
1.1096 |
2.1889 |
3.4408 |
2.6556 |
| C2 |
1.4711 |
|
1.3334 |
2.3982 |
2.1574 |
1.0850 |
2.1221 |
2.1092 |
| C3 |
2.4343 |
1.3334 |
| 3.5753 |
2.5763 |
2.1248 |
1.0842 |
1.0885 |
| O4 |
1.2301 |
2.3982 |
3.5753 |
| 2.0506 |
2.6692 |
4.5058 |
3.8848 |
| H5 |
1.1096 |
2.1574 |
2.5763 |
2.0506 |
| 3.1117 |
3.6605 |
2.3157 |
| H6 |
2.1889 |
1.0850 |
2.1248 |
2.6692 |
3.1117 |
| 2.4994 |
3.0898 |
| H7 |
3.4408 |
2.1221 |
1.0842 |
4.5058 |
3.6605 |
2.4994 |
| 1.8504 |
| H8 |
2.6556 |
2.1092 |
1.0885 |
3.8848 |
2.3157 |
3.0898 |
1.8504 |
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Maximum atom distance is 4.5058Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.372 |
|
C2 |
C1 |
O4 |
124.964 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
117.014 |
|
C2 |
C1 |
H5 |
112.687 |
|
C2 |
C3 |
H7 |
122.414 |
|
C2 |
C3 |
H8 |
120.794 |
|
C3 |
C2 |
H6 |
122.614 |
|
O4 |
C1 |
H5 |
122.350 |
|
H7 |
C3 |
H8 |
116.792 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.