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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
B2PLYP=FULLultrafine/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1504 |
-0.7460 |
0.0000 |
|
-0.4854 |
-0.5861 |
0.0000 |
| C2 |
0.0000 |
0.7224 |
0.0000 |
|
0.5616 |
0.4544 |
0.0000 |
| C3 |
1.2216 |
1.2861 |
0.0000 |
|
0.2315 |
1.7586 |
0.0000 |
| O4 |
-1.2249 |
-1.3256 |
0.0000 |
|
-0.2601 |
-1.7860 |
0.0000 |
| H5 |
0.8072 |
-1.3180 |
0.0000 |
|
-1.5324 |
-0.2015 |
0.0000 |
| H6 |
-0.9168 |
1.3144 |
0.0000 |
|
1.5985 |
0.1140 |
0.0000 |
| H7 |
1.3600 |
2.3665 |
0.0000 |
|
0.9843 |
2.5458 |
0.0000 |
| H8 |
2.1210 |
0.6670 |
0.0000 |
|
-0.8155 |
2.0685 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4761 |
2.4519 |
1.2208 |
1.1154 |
2.1983 |
3.4596 |
2.6750 |
| C2 |
1.4761 |
|
1.3454 |
2.3863 |
2.1943 |
1.0913 |
2.1337 |
2.1218 |
| C3 |
2.4519 |
1.3454 |
| 3.5785 |
2.6369 |
2.1386 |
1.0893 |
1.0919 |
| O4 |
1.2208 |
2.3863 |
3.5785 |
| 2.0321 |
2.6579 |
4.5070 |
3.8943 |
| H5 |
1.1154 |
2.1943 |
2.6369 |
2.0321 |
| 3.1467 |
3.7258 |
2.3804 |
| H6 |
2.1983 |
1.0913 |
2.1386 |
2.6579 |
3.1467 |
| 2.5082 |
3.1061 |
| H7 |
3.4596 |
2.1337 |
1.0893 |
4.5070 |
3.7258 |
2.5082 |
| 1.8621 |
| H8 |
2.6750 |
2.1218 |
1.0919 |
3.8943 |
2.3804 |
3.1061 |
1.8621 |
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Maximum atom distance is 4.5070Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.617 |
|
C2 |
C1 |
O4 |
124.191 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
117.003 |
|
C2 |
C1 |
H5 |
115.006 |
|
C2 |
C3 |
H7 |
122.070 |
|
C2 |
C3 |
H8 |
120.691 |
|
C3 |
C2 |
H6 |
122.380 |
|
O4 |
C1 |
H5 |
120.803 |
|
H7 |
C3 |
H8 |
117.239 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.