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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
PBEPBE/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1513 |
-0.7420 |
0.0000 |
|
-0.6720 |
0.3491 |
0.0000 |
| C2 |
0.0000 |
0.7223 |
0.0000 |
|
0.5616 |
-0.4544 |
0.0000 |
| C3 |
1.2175 |
1.2843 |
0.0000 |
|
1.7643 |
0.1387 |
0.0000 |
| O4 |
-1.2217 |
-1.3276 |
0.0000 |
|
-1.8005 |
-0.1147 |
0.0000 |
| H5 |
0.8170 |
-1.3073 |
0.0000 |
|
-0.5024 |
1.4574 |
0.0000 |
| H6 |
-0.9184 |
1.3135 |
0.0000 |
|
0.4434 |
-1.5402 |
0.0000 |
| H7 |
1.3616 |
2.3646 |
0.0000 |
|
2.6946 |
-0.4289 |
0.0000 |
| H8 |
2.1161 |
0.6618 |
0.0000 |
|
1.8455 |
1.2288 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4721 |
2.4453 |
1.2201 |
1.1213 |
2.1940 |
3.4553 |
2.6668 |
| C2 |
1.4721 |
|
1.3410 |
2.3864 |
2.1879 |
1.0922 |
2.1332 |
2.1170 |
| C3 |
2.4453 |
1.3410 |
| 3.5737 |
2.6224 |
2.1362 |
1.0898 |
1.0931 |
| O4 |
1.2201 |
2.3864 |
3.5737 |
| 2.0387 |
2.6585 |
4.5061 |
3.8857 |
| H5 |
1.1213 |
2.1879 |
2.6224 |
2.0387 |
| 3.1433 |
3.7120 |
2.3591 |
| H6 |
2.1940 |
1.0922 |
2.1362 |
2.6585 |
3.1433 |
| 2.5106 |
3.1037 |
| H7 |
3.4553 |
2.1332 |
1.0898 |
4.5061 |
3.7120 |
2.5106 |
| 1.8625 |
| H8 |
2.6668 |
2.1170 |
1.0931 |
3.8857 |
2.3591 |
3.1037 |
1.8625 |
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Maximum atom distance is 4.5061Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.676 |
|
C2 |
C1 |
O4 |
124.586 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.869 |
|
C2 |
C1 |
H5 |
114.378 |
|
C2 |
C3 |
H7 |
122.370 |
|
C2 |
C3 |
H8 |
120.512 |
|
C3 |
C2 |
H6 |
122.455 |
|
O4 |
C1 |
H5 |
121.036 |
|
H7 |
C3 |
H8 |
117.118 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.