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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
TPSSh/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1513 |
-0.7411 |
0.0000 |
|
-0.4801 |
-0.5845 |
0.0000 |
| C2 |
0.0000 |
0.7211 |
0.0000 |
|
0.5598 |
0.4545 |
0.0000 |
| C3 |
1.2131 |
1.2777 |
0.0000 |
|
0.2274 |
1.7471 |
0.0000 |
| O4 |
-1.2164 |
-1.3200 |
0.0000 |
|
-0.2582 |
-1.7764 |
0.0000 |
| H5 |
0.8057 |
-1.3055 |
0.0000 |
|
-1.5214 |
-0.1972 |
0.0000 |
| H6 |
-0.9109 |
1.3099 |
0.0000 |
|
1.5910 |
0.1183 |
0.0000 |
| H7 |
1.3596 |
2.3506 |
0.0000 |
|
0.9681 |
2.5370 |
0.0000 |
| H8 |
2.1057 |
0.6595 |
0.0000 |
|
-0.8151 |
2.0505 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4700 |
2.4366 |
1.2123 |
1.1110 |
2.1871 |
3.4411 |
2.6562 |
| C2 |
1.4700 |
|
1.3347 |
2.3761 |
2.1808 |
1.0846 |
2.1222 |
2.1066 |
| C3 |
2.4366 |
1.3347 |
| 3.5568 |
2.6151 |
2.1242 |
1.0829 |
1.0858 |
| O4 |
1.2123 |
2.3761 |
3.5568 |
| 2.0222 |
2.6476 |
4.4844 |
3.8672 |
| H5 |
1.1110 |
2.1808 |
2.6151 |
2.0222 |
| 3.1284 |
3.6978 |
2.3560 |
| H6 |
2.1871 |
1.0846 |
2.1242 |
2.6476 |
3.1284 |
| 2.4976 |
3.0859 |
| H7 |
3.4411 |
2.1222 |
1.0829 |
4.4844 |
3.6978 |
2.4976 |
| 1.8484 |
| H8 |
2.6562 |
2.1066 |
1.0858 |
3.8672 |
2.3560 |
3.0859 |
1.8484 |
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Maximum atom distance is 4.4844Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.552 |
|
C2 |
C1 |
O4 |
124.430 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.973 |
|
C2 |
C1 |
H5 |
114.622 |
|
C2 |
C3 |
H7 |
122.420 |
|
C2 |
C3 |
H8 |
120.647 |
|
C3 |
C2 |
H6 |
122.475 |
|
O4 |
C1 |
H5 |
120.948 |
|
H7 |
C3 |
H8 |
116.933 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.