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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
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4542 |
0.4568 |
0.0000 |
|
-1.4049 |
0.5913 |
0.0000 |
| C2 |
0.0000 |
0.9029 |
0.0000 |
|
-0.5836 |
-0.6890 |
0.0000 |
| C3 |
-1.0012 |
-0.2137 |
0.0000 |
|
0.9021 |
-0.4840 |
0.0000 |
| O4 |
-0.7114 |
-1.3823 |
0.0000 |
|
1.4362 |
0.5951 |
0.0000 |
| H5 |
2.1240 |
1.3173 |
0.0000 |
|
-2.4721 |
0.3675 |
0.0000 |
| H6 |
1.6802 |
-0.1470 |
0.8772 |
|
-1.1871 |
1.1981 |
0.8772 |
| H7 |
1.6802 |
-0.1470 |
-0.8772 |
|
-1.1871 |
1.1981 |
-0.8772 |
| H8 |
-0.2231 |
1.5373 |
0.8653 |
|
-0.8233 |
-1.3173 |
0.8653 |
| H9 |
-0.2231 |
1.5373 |
-0.8653 |
|
-0.8233 |
-1.3173 |
-0.8653 |
| H10 |
-2.0656 |
0.0841 |
0.0000 |
|
1.5219 |
-1.3991 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5211 |
2.5453 |
2.8412 |
1.0904 |
1.0887 |
1.0887 |
2.1748 |
2.1748 |
3.5395 |
| C2 |
1.5211 |
|
1.4997 |
2.3934 |
2.1640 |
2.1668 |
2.1668 |
1.0959 |
1.0959 |
2.2220 |
| C3 |
2.5453 |
1.4997 |
|
1.2040 |
3.4800 |
2.8220 |
2.8220 |
2.1024 |
2.1024 |
1.1053 |
| O4 |
2.8412 |
2.3934 |
1.2040 |
| 3.9150 |
2.8311 |
2.8311 |
3.0840 |
3.0840 |
1.9960 |
| H5 |
1.0904 |
2.1640 |
3.4800 |
3.9150 |
| 1.7637 |
1.7637 |
2.5111 |
2.5111 |
4.3672 |
| H6 |
1.0887 |
2.1668 |
2.8220 |
2.8311 |
1.7637 |
| 1.7545 |
2.5415 |
3.0815 |
3.8540 |
| H7 |
1.0887 |
2.1668 |
2.8220 |
2.8311 |
1.7637 |
1.7545 |
| 3.0815 |
2.5415 |
3.8540 |
| H8 |
2.1748 |
1.0959 |
2.1024 |
3.0840 |
2.5111 |
2.5415 |
3.0815 |
| 1.7307 |
2.5011 |
| H9 |
2.1748 |
1.0959 |
2.1024 |
3.0840 |
2.5111 |
3.0815 |
2.5415 |
1.7307 |
| 2.5011 |
| H10 |
3.5395 |
2.2220 |
1.1053 |
1.9960 |
4.3672 |
3.8540 |
3.8540 |
2.5011 |
2.5011 |
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Maximum atom distance is 4.3672Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.825 |
|
C2 |
C3 |
O4 |
124.194 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.369 |
|
C1 |
C2 |
H9 |
111.369 |
|
C2 |
C1 |
H5 |
110.840 |
|
C2 |
C1 |
H6 |
111.167 |
|
C2 |
C1 |
H7 |
111.167 |
|
C2 |
C3 |
H10 |
116.252 |
|
C3 |
C2 |
H8 |
107.164 |
|
C3 |
C2 |
H9 |
107.164 |
|
O4 |
C3 |
H10 |
119.555 |
|
H5 |
C1 |
H6 |
108.074 |
|
H5 |
C1 |
H7 |
108.074 |
|
H6 |
C1 |
H7 |
107.370 |
|
H8 |
C2 |
H9 |
104.300 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.