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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 (Acrolein)
1A' CS trans
1910171554
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 INChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N
MP2=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1499 |
-0.7469 |
0.0000 |
|
-0.6749 |
0.3533 |
0.0000 |
| C2 |
0.0000 |
0.7213 |
0.0000 |
|
0.5607 |
-0.4538 |
0.0000 |
| C3 |
1.2177 |
1.2847 |
0.0000 |
|
1.7647 |
0.1384 |
0.0000 |
| O4 |
-1.2211 |
-1.3227 |
0.0000 |
|
-1.7963 |
-0.1172 |
0.0000 |
| H5 |
0.8047 |
-1.3154 |
0.0000 |
|
-0.5163 |
1.4530 |
0.0000 |
| H6 |
-0.9138 |
1.3092 |
0.0000 |
|
0.4429 |
-1.5339 |
0.0000 |
| H7 |
1.3549 |
2.3599 |
0.0000 |
|
2.6869 |
-0.4313 |
0.0000 |
| H8 |
2.1158 |
0.6728 |
0.0000 |
|
1.8540 |
1.2214 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4759 |
2.4491 |
1.2162 |
1.1111 |
2.1935 |
3.4521 |
2.6737 |
| C2 |
1.4759 |
|
1.3417 |
2.3810 |
2.1899 |
1.0866 |
2.1262 |
2.1163 |
| C3 |
2.4491 |
1.3417 |
| 3.5702 |
2.6327 |
2.1317 |
1.0839 |
1.0867 |
| O4 |
1.2162 |
2.3810 |
3.5702 |
| 2.0258 |
2.6498 |
4.4942 |
3.8880 |
| H5 |
1.1111 |
2.1899 |
2.6327 |
2.0258 |
| 3.1372 |
3.7163 |
2.3815 |
| H6 |
2.1935 |
1.0866 |
2.1317 |
2.6498 |
3.1372 |
| 2.5003 |
3.0957 |
| H7 |
3.4521 |
2.1262 |
1.0839 |
4.4942 |
3.7163 |
2.5003 |
| 1.8507 |
| H8 |
2.6737 |
2.1163 |
1.0867 |
3.8880 |
2.3815 |
3.0957 |
1.8507 |
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Maximum atom distance is 4.4942Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.657 |
|
C2 |
C1 |
O4 |
124.087 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.926 |
|
C2 |
C1 |
H5 |
114.946 |
|
C2 |
C3 |
H7 |
122.100 |
|
C2 |
C3 |
H8 |
120.901 |
|
C3 |
C2 |
H6 |
122.418 |
|
O4 |
C1 |
H5 |
120.967 |
|
H7 |
C3 |
H8 |
116.998 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.