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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/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4702 |
0.0000 |
|
-0.2282 |
-0.4111 |
0.0000 |
| C2 |
-0.9626 |
-0.7148 |
0.0000 |
|
1.1885 |
0.1578 |
0.0000 |
| O3 |
1.2348 |
0.3756 |
0.0000 |
|
-1.2619 |
0.2709 |
0.0000 |
| H4 |
-0.4989 |
1.4572 |
0.0000 |
|
-0.2709 |
-1.5162 |
0.0000 |
| H5 |
-0.3887 |
-1.6480 |
0.0000 |
|
1.1396 |
1.2523 |
0.0000 |
| H6 |
-1.6076 |
-0.6732 |
0.8898 |
|
1.7323 |
-0.1916 |
0.8898 |
| H7 |
-1.6076 |
-0.6732 |
-0.8898 |
|
1.7323 |
-0.1916 |
-0.8898 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5267 |
1.2384 |
1.1059 |
2.1535 |
2.1641 |
2.1641 |
| C2 |
1.5267 |
| 2.4531 |
2.2209 |
1.0956 |
1.0998 |
1.0998 |
| O3 |
1.2384 |
2.4531 |
| 2.0434 |
2.5943 |
3.1577 |
3.1577 |
| H4 |
1.1059 |
2.2209 |
2.0434 |
| 3.1071 |
2.5611 |
2.5611 |
| H5 |
2.1535 |
1.0956 |
2.5943 |
3.1071 |
| 1.7966 |
1.7966 |
| H6 |
2.1641 |
1.0998 |
3.1577 |
2.5611 |
1.7966 |
| 1.7797 |
| H7 |
2.1641 |
1.0998 |
3.1577 |
2.5611 |
1.7966 |
1.7797 |
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Maximum atom distance is 3.1577Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
124.709 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
109.317 |
|
C1 |
C2 |
H6 |
109.903 |
|
C1 |
C2 |
H7 |
109.903 |
|
C2 |
C1 |
H4 |
114.094 |
|
O3 |
C1 |
H4 |
121.197 |
|
H5 |
C2 |
H6 |
109.844 |
|
H5 |
C2 |
H7 |
109.844 |
|
H6 |
C2 |
H7 |
108.015 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.