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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/daug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1529 |
-0.7423 |
0.0000 |
|
-0.6724 |
0.3496 |
0.0000 |
| C2 |
0.0000 |
0.7202 |
0.0000 |
|
0.5588 |
-0.4543 |
0.0000 |
| C3 |
1.2175 |
1.2767 |
0.0000 |
|
1.7586 |
0.1393 |
0.0000 |
| O4 |
-1.2194 |
-1.3173 |
0.0000 |
|
-1.7913 |
-0.1152 |
0.0000 |
| H5 |
0.8066 |
-1.3134 |
0.0000 |
|
-0.5103 |
1.4544 |
0.0000 |
| H6 |
-0.9157 |
1.3135 |
0.0000 |
|
0.4415 |
-1.5391 |
0.0000 |
| H7 |
1.3624 |
2.3562 |
0.0000 |
|
2.6877 |
-0.4293 |
0.0000 |
| H8 |
2.1144 |
0.6539 |
0.0000 |
|
1.8412 |
1.2281 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4705 |
2.4401 |
1.2116 |
1.1166 |
2.1927 |
3.4491 |
2.6627 |
| C2 |
1.4705 |
|
1.3386 |
2.3745 |
2.1878 |
1.0911 |
2.1290 |
2.1154 |
| C3 |
2.4401 |
1.3386 |
| 3.5591 |
2.6225 |
2.1335 |
1.0892 |
1.0919 |
| O4 |
1.2116 |
2.3745 |
3.5591 |
| 2.0260 |
2.6482 |
4.4900 |
3.8729 |
| H5 |
1.1166 |
2.1878 |
2.6225 |
2.0260 |
| 3.1412 |
3.7115 |
2.3623 |
| H6 |
2.1927 |
1.0911 |
2.1335 |
2.6482 |
3.1412 |
| 2.5054 |
3.1011 |
| H7 |
3.4491 |
2.1290 |
1.0892 |
4.4900 |
3.7115 |
2.5054 |
| 1.8610 |
| H8 |
2.6627 |
2.1154 |
1.0919 |
3.8729 |
2.3623 |
3.1011 |
1.8610 |
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Maximum atom distance is 4.4900Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.530 |
|
C2 |
C1 |
O4 |
124.299 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.969 |
|
C2 |
C1 |
H5 |
114.796 |
|
C2 |
C3 |
H7 |
122.207 |
|
C2 |
C3 |
H8 |
120.663 |
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C3 |
C2 |
H6 |
122.501 |
|
O4 |
C1 |
H5 |
120.904 |
|
H7 |
C3 |
H8 |
117.130 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.