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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 CH3CH2CHO (Propanal)
1A' CS
1910171554
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 INChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N
HF/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4557 |
0.4613 |
0.0000 |
|
1.4144 |
-0.5756 |
0.0000 |
| C2 |
0.0000 |
0.9044 |
0.0000 |
|
0.5780 |
0.6955 |
0.0000 |
| C3 |
-0.9940 |
-0.2267 |
0.0000 |
|
-0.9094 |
0.4609 |
0.0000 |
| O4 |
-0.7177 |
-1.3768 |
0.0000 |
|
-1.4319 |
-0.6002 |
0.0000 |
| H5 |
2.1112 |
1.3245 |
0.0000 |
|
2.4703 |
-0.3306 |
0.0000 |
| H6 |
1.6787 |
-0.1379 |
0.8737 |
|
1.2029 |
-1.1790 |
0.8737 |
| H7 |
1.6787 |
-0.1379 |
-0.8737 |
|
1.2029 |
-1.1790 |
-0.8737 |
| H8 |
-0.2257 |
1.5236 |
0.8662 |
|
0.8002 |
1.3160 |
0.8662 |
| H9 |
-0.2257 |
1.5236 |
-0.8662 |
|
0.8002 |
1.3160 |
-0.8662 |
| H10 |
-2.0462 |
0.0848 |
0.0000 |
|
-1.5195 |
1.3730 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5216 |
2.5445 |
2.8464 |
1.0839 |
1.0827 |
1.0827 |
2.1693 |
2.1693 |
3.5221 |
| C2 |
1.5216 |
|
1.5058 |
2.3914 |
2.1526 |
2.1605 |
2.1605 |
1.0884 |
1.0884 |
2.2042 |
| C3 |
2.5445 |
1.5058 |
|
1.1828 |
3.4711 |
2.8133 |
2.8133 |
2.0986 |
2.0986 |
1.0974 |
| O4 |
2.8464 |
2.3914 |
1.1828 |
| 3.9115 |
2.8356 |
2.8356 |
3.0666 |
3.0666 |
1.9752 |
| H5 |
1.0839 |
2.1526 |
3.4711 |
3.9115 |
| 1.7576 |
1.7576 |
2.5002 |
2.5002 |
4.3383 |
| H6 |
1.0827 |
2.1605 |
2.8133 |
2.8356 |
1.7576 |
| 1.7475 |
2.5273 |
3.0683 |
3.8325 |
| H7 |
1.0827 |
2.1605 |
2.8133 |
2.8356 |
1.7576 |
1.7475 |
| 3.0683 |
2.5273 |
3.8325 |
| H8 |
2.1693 |
1.0884 |
2.0986 |
3.0666 |
2.5002 |
2.5273 |
3.0683 |
| 1.7323 |
2.4768 |
| H9 |
2.1693 |
1.0884 |
2.0986 |
3.0666 |
2.5002 |
3.0683 |
2.5273 |
1.7323 |
| 2.4768 |
| H10 |
3.5221 |
2.2042 |
1.0974 |
1.9752 |
4.3383 |
3.8325 |
3.8325 |
2.4768 |
2.4768 |
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Maximum atom distance is 4.3383Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.380 |
|
C2 |
C3 |
O4 |
125.183 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.349 |
|
C1 |
C2 |
H9 |
111.349 |
|
C2 |
C1 |
H5 |
110.285 |
|
C2 |
C1 |
H6 |
110.988 |
|
C2 |
C1 |
H7 |
110.988 |
|
C2 |
C3 |
H10 |
114.814 |
|
C3 |
C2 |
H8 |
106.886 |
|
C3 |
C2 |
H9 |
106.886 |
|
O4 |
C3 |
H10 |
120.003 |
|
H5 |
C1 |
H6 |
108.436 |
|
H5 |
C1 |
H7 |
108.436 |
|
H6 |
C1 |
H7 |
107.606 |
|
H8 |
C2 |
H9 |
105.464 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.