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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
BLYP/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4686 |
0.4688 |
0.0000 |
|
-1.4217 |
0.5962 |
0.0000 |
| C2 |
0.0000 |
0.9191 |
0.0000 |
|
-0.5964 |
-0.6994 |
0.0000 |
| C3 |
-1.0077 |
-0.2223 |
0.0000 |
|
0.9110 |
-0.4846 |
0.0000 |
| O4 |
-0.7165 |
-1.4088 |
0.0000 |
|
1.4593 |
0.6071 |
0.0000 |
| H5 |
2.1512 |
1.3414 |
0.0000 |
|
-2.5072 |
0.3751 |
0.0000 |
| H6 |
1.6927 |
-0.1505 |
0.8910 |
|
-1.1904 |
1.2128 |
0.8910 |
| H7 |
1.6927 |
-0.1505 |
-0.8910 |
|
-1.1904 |
1.2128 |
-0.8910 |
| H8 |
-0.2395 |
1.5617 |
0.8802 |
|
-0.8311 |
-1.3437 |
0.8802 |
| H9 |
-0.2395 |
1.5617 |
-0.8802 |
|
-0.8311 |
-1.3437 |
-0.8802 |
| H10 |
-2.0911 |
0.1128 |
0.0000 |
|
1.5180 |
-1.4426 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5361 |
2.5709 |
2.8809 |
1.1078 |
1.1080 |
1.1080 |
2.2106 |
2.2106 |
3.5775 |
| C2 |
1.5361 |
|
1.5226 |
2.4356 |
2.1922 |
2.1916 |
2.1916 |
1.1158 |
1.1158 |
2.2412 |
| C3 |
2.5709 |
1.5226 |
|
1.2217 |
3.5247 |
2.8445 |
2.8445 |
2.1325 |
2.1325 |
1.1341 |
| O4 |
2.8809 |
2.4356 |
1.2217 |
| 3.9732 |
2.8603 |
2.8603 |
3.1346 |
3.1346 |
2.0505 |
| H5 |
1.1078 |
2.1922 |
3.5247 |
3.9732 |
| 1.7971 |
1.7971 |
2.5571 |
2.5571 |
4.4166 |
| H6 |
1.1080 |
2.1916 |
2.8445 |
2.8603 |
1.7971 |
| 1.7820 |
2.5817 |
3.1308 |
3.8962 |
| H7 |
1.1080 |
2.1916 |
2.8445 |
2.8603 |
1.7971 |
1.7820 |
| 3.1308 |
2.5817 |
3.8962 |
| H8 |
2.2106 |
1.1158 |
2.1325 |
3.1346 |
2.5571 |
2.5817 |
3.1308 |
| 1.7604 |
2.5105 |
| H9 |
2.2106 |
1.1158 |
2.1325 |
3.1346 |
2.5571 |
3.1308 |
2.5817 |
1.7604 |
| 2.5105 |
| H10 |
3.5775 |
2.2412 |
1.1341 |
2.0505 |
4.4166 |
3.8962 |
3.8962 |
2.5105 |
2.5105 |
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Maximum atom distance is 4.4166Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.392 |
|
C2 |
C3 |
O4 |
124.773 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.965 |
|
C1 |
C2 |
H9 |
111.965 |
|
C2 |
C1 |
H5 |
110.988 |
|
C2 |
C1 |
H6 |
110.932 |
|
C2 |
C1 |
H7 |
110.932 |
|
C2 |
C3 |
H10 |
114.254 |
|
C3 |
C2 |
H8 |
106.839 |
|
C3 |
C2 |
H9 |
106.839 |
|
O4 |
C3 |
H10 |
120.973 |
|
H5 |
C1 |
H6 |
108.396 |
|
H5 |
C1 |
H7 |
108.396 |
|
H6 |
C1 |
H7 |
107.060 |
|
H8 |
C2 |
H9 |
104.153 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.