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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
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4464 |
0.4511 |
0.0000 |
|
-1.3938 |
0.5942 |
0.0000 |
| C2 |
0.0000 |
0.9136 |
0.0000 |
|
-0.5922 |
-0.6956 |
0.0000 |
| C3 |
-0.9958 |
-0.2136 |
0.0000 |
|
0.8967 |
-0.4829 |
0.0000 |
| O4 |
-0.7039 |
-1.3853 |
0.0000 |
|
1.4340 |
0.5985 |
0.0000 |
| H5 |
2.1286 |
1.3035 |
0.0000 |
|
-2.4658 |
0.3874 |
0.0000 |
| H6 |
1.6577 |
-0.1610 |
0.8787 |
|
-1.1578 |
1.1972 |
0.8787 |
| H7 |
1.6577 |
-0.1610 |
-0.8787 |
|
-1.1578 |
1.1972 |
-0.8787 |
| H8 |
-0.2272 |
1.5457 |
0.8696 |
|
-0.8290 |
-1.3242 |
0.8696 |
| H9 |
-0.2272 |
1.5457 |
-0.8696 |
|
-0.8290 |
-1.3242 |
-0.8696 |
| H10 |
-2.0620 |
0.1030 |
0.0000 |
|
1.5033 |
-1.4151 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5185 |
2.5311 |
2.8278 |
1.0918 |
1.0915 |
1.0915 |
2.1806 |
2.1806 |
3.5257 |
| C2 |
1.5185 |
|
1.5041 |
2.4042 |
2.1640 |
2.1621 |
2.1621 |
1.0988 |
1.0988 |
2.2156 |
| C3 |
2.5311 |
1.5041 |
|
1.2075 |
3.4733 |
2.7957 |
2.7957 |
2.1076 |
2.1076 |
1.1122 |
| O4 |
2.8278 |
2.4042 |
1.2075 |
| 3.9055 |
2.8015 |
2.8015 |
3.0942 |
3.0942 |
2.0148 |
| H5 |
1.0918 |
2.1640 |
3.4733 |
3.9055 |
| 1.7716 |
1.7716 |
2.5228 |
2.5228 |
4.3592 |
| H6 |
1.0915 |
2.1621 |
2.7957 |
2.8015 |
1.7716 |
| 1.7574 |
2.5427 |
3.0857 |
3.8312 |
| H7 |
1.0915 |
2.1621 |
2.7957 |
2.8015 |
1.7716 |
1.7574 |
| 3.0857 |
2.5427 |
3.8312 |
| H8 |
2.1806 |
1.0988 |
2.1076 |
3.0942 |
2.5228 |
2.5427 |
3.0857 |
| 1.7391 |
2.4907 |
| H9 |
2.1806 |
1.0988 |
2.1076 |
3.0942 |
2.5228 |
3.0857 |
2.5427 |
1.7391 |
| 2.4907 |
| H10 |
3.5257 |
2.2156 |
1.1122 |
2.0148 |
4.3592 |
3.8312 |
3.8312 |
2.4907 |
2.4907 |
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Maximum atom distance is 4.3592Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.729 |
|
C2 |
C3 |
O4 |
124.552 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.849 |
|
C1 |
C2 |
H9 |
111.849 |
|
C2 |
C1 |
H5 |
110.941 |
|
C2 |
C1 |
H6 |
110.800 |
|
C2 |
C1 |
H7 |
110.800 |
|
C2 |
C3 |
H10 |
114.920 |
|
C3 |
C2 |
H8 |
107.110 |
|
C3 |
C2 |
H9 |
107.110 |
|
O4 |
C3 |
H10 |
120.528 |
|
H5 |
C1 |
H6 |
108.476 |
|
H5 |
C1 |
H7 |
108.476 |
|
H6 |
C1 |
H7 |
107.226 |
|
H8 |
C2 |
H9 |
104.633 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.