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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
MP4=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4426 |
0.4481 |
0.0000 |
|
-1.3888 |
0.5943 |
0.0000 |
| C2 |
0.0000 |
0.9170 |
0.0000 |
|
-0.5946 |
-0.6981 |
0.0000 |
| C3 |
-0.9949 |
-0.2085 |
0.0000 |
|
0.8926 |
-0.4864 |
0.0000 |
| O4 |
-0.7007 |
-1.3867 |
0.0000 |
|
1.4326 |
0.6013 |
0.0000 |
| H5 |
2.1237 |
1.2951 |
0.0000 |
|
-2.4565 |
0.3911 |
0.0000 |
| H6 |
1.6467 |
-0.1624 |
0.8757 |
|
-1.1483 |
1.1914 |
0.8757 |
| H7 |
1.6467 |
-0.1624 |
-0.8757 |
|
-1.1483 |
1.1914 |
-0.8757 |
| H8 |
-0.2224 |
1.5409 |
0.8688 |
|
-0.8298 |
-1.3172 |
0.8688 |
| H9 |
-0.2224 |
1.5409 |
-0.8688 |
|
-0.8298 |
-1.3172 |
-0.8688 |
| H10 |
-2.0530 |
0.1024 |
0.0000 |
|
1.4965 |
-1.4092 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5169 |
2.5244 |
2.8214 |
1.0869 |
1.0868 |
1.0868 |
2.1729 |
2.1729 |
3.5127 |
| C2 |
1.5169 |
|
1.5022 |
2.4079 |
2.1571 |
2.1549 |
2.1549 |
1.0924 |
1.0924 |
2.2087 |
| C3 |
2.5244 |
1.5022 |
|
1.2144 |
3.4621 |
2.7834 |
2.7834 |
2.1004 |
2.1004 |
1.1029 |
| O4 |
2.8214 |
2.4079 |
1.2144 |
| 3.8948 |
2.7886 |
2.7886 |
3.0910 |
3.0910 |
2.0116 |
| H5 |
1.0869 |
2.1571 |
3.4621 |
3.8948 |
| 1.7660 |
1.7660 |
2.5138 |
2.5138 |
4.3436 |
| H6 |
1.0868 |
2.1549 |
2.7834 |
2.7886 |
1.7660 |
| 1.7513 |
2.5288 |
3.0721 |
3.8112 |
| H7 |
1.0868 |
2.1549 |
2.7834 |
2.7886 |
1.7660 |
1.7513 |
| 3.0721 |
2.5288 |
3.8112 |
| H8 |
2.1729 |
1.0924 |
2.1004 |
3.0910 |
2.5138 |
2.5288 |
3.0721 |
| 1.7375 |
2.4849 |
| H9 |
2.1729 |
1.0924 |
2.1004 |
3.0910 |
2.5138 |
3.0721 |
2.5288 |
1.7375 |
| 2.4849 |
| H10 |
3.5127 |
2.2087 |
1.1029 |
2.0116 |
4.3436 |
3.8112 |
3.8112 |
2.4849 |
2.4849 |
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Maximum atom distance is 4.3436Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.469 |
|
C2 |
C3 |
O4 |
124.504 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.727 |
|
C1 |
C2 |
H9 |
111.727 |
|
C2 |
C1 |
H5 |
110.792 |
|
C2 |
C1 |
H6 |
110.626 |
|
C2 |
C1 |
H7 |
110.626 |
|
C2 |
C3 |
H10 |
115.101 |
|
C3 |
C2 |
H8 |
107.038 |
|
C3 |
C2 |
H9 |
107.038 |
|
O4 |
C3 |
H10 |
120.395 |
|
H5 |
C1 |
H6 |
108.668 |
|
H5 |
C1 |
H7 |
108.668 |
|
H6 |
C1 |
H7 |
107.361 |
|
H8 |
C2 |
H9 |
105.358 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.