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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 CH3CHO (Acetaldehyde)
1A' CS
1910171554
InChI=1S/C2H4O/c1-2-3/h2H,1H3 INChIKey=IKHGUXGNUITLKF-UHFFFAOYSA-N
CCD/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4656 |
0.0000 |
|
0.2265 |
0.4068 |
0.0000 |
C2 |
-0.9328 |
-0.7211 |
0.0000 |
|
-1.1658 |
-0.1762 |
0.0000 |
O3 |
1.2015 |
0.3864 |
0.0000 |
|
1.2377 |
-0.2470 |
0.0000 |
H4 |
-0.4918 |
1.4625 |
0.0000 |
|
0.2818 |
1.5170 |
0.0000 |
H5 |
-0.3569 |
-1.6493 |
0.0000 |
|
-1.1142 |
-1.2673 |
0.0000 |
H6 |
-1.5832 |
-0.6856 |
0.8827 |
|
-1.7167 |
0.1712 |
0.8827 |
H7 |
-1.5832 |
-0.6856 |
-0.8827 |
|
-1.7167 |
0.1712 |
-0.8827 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.5095 |
1.2041 |
1.1116 |
2.1448 |
2.1473 |
2.1473 |
C2 |
1.5095 |
| 2.4046 |
2.2277 |
1.0923 |
1.0970 |
1.0970 |
O3 |
1.2041 |
2.4046 |
| 2.0064 |
2.5637 |
3.1117 |
3.1117 |
H4 |
1.1116 |
2.2277 |
2.0064 |
| 3.1147 |
2.5660 |
2.5660 |
H5 |
2.1448 |
1.0923 |
2.5637 |
3.1147 |
| 1.7921 |
1.7921 |
H6 |
2.1473 |
1.0970 |
3.1117 |
2.5660 |
1.7921 |
| 1.7654 |
H7 |
2.1473 |
1.0970 |
3.1117 |
2.5660 |
1.7921 |
1.7654 |
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Maximum atom distance is 3.1147Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
124.395 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.010 |
|
C1 |
C2 |
H6 |
109.931 |
C1 |
C2 |
H7 |
109.931 |
|
C2 |
C1 |
H4 |
115.571 |
O3 |
C1 |
H4 |
120.034 |
|
H5 |
C2 |
H6 |
109.885 |
H5 |
C2 |
H7 |
109.885 |
|
H6 |
C2 |
H7 |
107.155 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.