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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PBEPBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4781 |
0.4863 |
0.0000 |
|
1.4274 |
-0.6195 |
0.0000 |
| C2 |
0.0000 |
0.9555 |
0.0000 |
|
0.6353 |
0.7138 |
0.0000 |
| C3 |
-1.0232 |
-0.2342 |
0.0000 |
|
-0.9200 |
0.5053 |
0.0000 |
| O4 |
-0.7176 |
-1.4554 |
0.0000 |
|
-1.5037 |
-0.6100 |
0.0000 |
| H5 |
2.1631 |
1.3546 |
0.0000 |
|
2.5164 |
-0.4263 |
0.0000 |
| H6 |
1.6888 |
-0.1283 |
0.8948 |
|
1.1762 |
-1.2187 |
0.8948 |
| H7 |
1.6888 |
-0.1283 |
-0.8948 |
|
1.1762 |
-1.2187 |
-0.8948 |
| H8 |
-0.2133 |
1.5863 |
0.8911 |
|
0.8953 |
1.3267 |
0.8911 |
| H9 |
-0.2133 |
1.5863 |
-0.8911 |
|
0.8953 |
1.3267 |
-0.8911 |
| H10 |
-2.1025 |
0.1267 |
0.0000 |
|
-1.4863 |
1.4926 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5508 |
2.6030 |
2.9311 |
1.1060 |
1.1058 |
1.1058 |
2.2056 |
2.2056 |
3.5986 |
| C2 |
1.5508 |
|
1.5692 |
2.5155 |
2.1996 |
2.1972 |
2.1972 |
1.1124 |
1.1124 |
2.2600 |
| C3 |
2.6030 |
1.5692 |
|
1.2588 |
3.5604 |
2.8578 |
2.8578 |
2.1827 |
2.1827 |
1.1381 |
| O4 |
2.9311 |
2.5155 |
1.2588 |
| 4.0243 |
2.8901 |
2.8901 |
3.2094 |
3.2094 |
2.1026 |
| H5 |
1.1060 |
2.1996 |
3.5604 |
4.0243 |
| 1.7957 |
1.7957 |
2.5485 |
2.5485 |
4.4388 |
| H6 |
1.1058 |
2.1972 |
2.8578 |
2.8901 |
1.7957 |
| 1.7895 |
2.5609 |
3.1221 |
3.9039 |
| H7 |
1.1058 |
2.1972 |
2.8578 |
2.8901 |
1.7957 |
1.7895 |
| 3.1221 |
2.5609 |
3.9039 |
| H8 |
2.2056 |
1.1124 |
2.1827 |
3.2094 |
2.5485 |
2.5609 |
3.1221 |
| 1.7821 |
2.5482 |
| H9 |
2.2056 |
1.1124 |
2.1827 |
3.2094 |
2.5485 |
3.1221 |
2.5609 |
1.7821 |
| 2.5482 |
| H10 |
3.5986 |
2.2600 |
1.1381 |
2.1026 |
4.4388 |
3.9039 |
3.9039 |
2.5482 |
2.5482 |
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Maximum atom distance is 4.4388Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.083 |
|
C2 |
C3 |
O4 |
125.256 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.754 |
|
C1 |
C2 |
H9 |
110.754 |
|
C2 |
C1 |
H5 |
110.657 |
|
C2 |
C1 |
H6 |
110.478 |
|
C2 |
C1 |
H7 |
110.478 |
|
C2 |
C3 |
H10 |
112.206 |
|
C3 |
C2 |
H8 |
107.751 |
|
C3 |
C2 |
H9 |
107.751 |
|
O4 |
C3 |
H10 |
122.538 |
|
H5 |
C1 |
H6 |
108.560 |
|
H5 |
C1 |
H7 |
108.560 |
|
H6 |
C1 |
H7 |
108.030 |
|
H8 |
C2 |
H9 |
106.462 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.