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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 CH3CHO (Acetaldehyde)
1A' CS
1910171554
InChI=1S/C2H4O/c1-2-3/h2H,1H3 INChIKey=IKHGUXGNUITLKF-UHFFFAOYSA-N
B3PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4607 |
0.0000 |
|
0.2245 |
0.4023 |
0.0000 |
| C2 |
-0.9279 |
-0.7219 |
0.0000 |
|
-1.1620 |
-0.1781 |
0.0000 |
| O3 |
1.2008 |
0.3907 |
0.0000 |
|
1.2389 |
-0.2441 |
0.0000 |
| H4 |
-0.5126 |
1.4513 |
0.0000 |
|
0.2598 |
1.5170 |
0.0000 |
| H5 |
-0.3617 |
-1.6547 |
0.0000 |
|
-1.1224 |
-1.2686 |
0.0000 |
| H6 |
-1.5824 |
-0.6775 |
0.8788 |
|
-1.7119 |
0.1797 |
0.8788 |
| H7 |
-1.5824 |
-0.6775 |
-0.8788 |
|
-1.7119 |
0.1797 |
-0.8788 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5031 |
1.2028 |
1.1153 |
2.1461 |
2.1382 |
2.1382 |
| C2 |
1.5031 |
| 2.4019 |
2.2125 |
1.0912 |
1.0967 |
1.0967 |
| O3 |
1.2028 |
2.4019 |
| 2.0150 |
2.5740 |
3.1080 |
3.1080 |
| H4 |
1.1153 |
2.2125 |
2.0150 |
| 3.1096 |
2.5394 |
2.5394 |
| H5 |
2.1461 |
1.0912 |
2.5740 |
3.1096 |
| 1.7937 |
1.7937 |
| H6 |
2.1382 |
1.0967 |
3.1080 |
2.5394 |
1.7937 |
| 1.7576 |
| H7 |
2.1382 |
1.0967 |
3.1080 |
2.5394 |
1.7937 |
1.7576 |
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Maximum atom distance is 3.1096Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
124.783 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.629 |
|
C1 |
C2 |
H6 |
109.669 |
|
C1 |
C2 |
H7 |
109.669 |
|
C2 |
C1 |
H4 |
114.523 |
|
O3 |
C1 |
H4 |
120.694 |
|
H5 |
C2 |
H6 |
110.135 |
|
H5 |
C2 |
H7 |
110.135 |
|
H6 |
C2 |
H7 |
106.519 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.