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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
B3PW91/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1472 |
-0.7389 |
0.0000 |
|
-0.6681 |
0.3483 |
0.0000 |
| C2 |
0.0000 |
0.7277 |
0.0000 |
|
0.5671 |
-0.4560 |
0.0000 |
| C3 |
1.2130 |
1.2863 |
0.0000 |
|
1.7625 |
0.1391 |
0.0000 |
| O4 |
-1.2227 |
-1.3413 |
0.0000 |
|
-1.8115 |
-0.1122 |
0.0000 |
| H5 |
0.8294 |
-1.2677 |
0.0000 |
|
-0.4682 |
1.4408 |
0.0000 |
| H6 |
-0.9132 |
1.3147 |
0.0000 |
|
0.4522 |
-1.5355 |
0.0000 |
| H7 |
1.3589 |
2.3615 |
0.0000 |
|
2.6918 |
-0.4210 |
0.0000 |
| H8 |
2.1119 |
0.6715 |
0.0000 |
|
1.8468 |
1.2249 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4740 |
2.4396 |
1.2327 |
1.1106 |
2.1918 |
3.4468 |
2.6632 |
| C2 |
1.4740 |
|
1.3354 |
2.4033 |
2.1609 |
1.0856 |
2.1250 |
2.1126 |
| C3 |
2.4396 |
1.3354 |
| 3.5828 |
2.5827 |
2.1263 |
1.0850 |
1.0890 |
| O4 |
1.2327 |
2.4033 |
3.5828 |
| 2.0534 |
2.6740 |
4.5139 |
3.8950 |
| H5 |
1.1106 |
2.1609 |
2.5827 |
2.0534 |
| 3.1153 |
3.6676 |
2.3250 |
| H6 |
2.1918 |
1.0856 |
2.1263 |
2.6740 |
3.1153 |
| 2.5016 |
3.0927 |
| H7 |
3.4468 |
2.1250 |
1.0850 |
4.5139 |
3.6676 |
2.5016 |
| 1.8501 |
| H8 |
2.6632 |
2.1126 |
1.0890 |
3.8950 |
2.3250 |
3.0927 |
1.8501 |
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Maximum atom distance is 4.5139Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.458 |
|
C2 |
C1 |
O4 |
124.987 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
117.001 |
|
C2 |
C1 |
H5 |
112.704 |
|
C2 |
C3 |
H7 |
122.452 |
|
C2 |
C3 |
H8 |
120.906 |
|
C3 |
C2 |
H6 |
122.541 |
|
O4 |
C1 |
H5 |
122.309 |
|
H7 |
C3 |
H8 |
116.642 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.