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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
PBE1PBE/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4591 |
0.0000 |
|
0.2190 |
0.4034 |
0.0000 |
| C2 |
-0.9330 |
-0.7112 |
0.0000 |
|
-1.1593 |
-0.1799 |
0.0000 |
| O3 |
1.2051 |
0.3765 |
0.0000 |
|
1.2387 |
-0.2441 |
0.0000 |
| H4 |
-0.4904 |
1.4634 |
0.0000 |
|
0.2673 |
1.5200 |
0.0000 |
| H5 |
-0.3755 |
-1.6540 |
0.0000 |
|
-1.1191 |
-1.2745 |
0.0000 |
| H6 |
-1.5885 |
-0.6541 |
0.8824 |
|
-1.7082 |
0.1831 |
0.8824 |
| H7 |
-1.5885 |
-0.6541 |
-0.8824 |
|
-1.7082 |
0.1831 |
-0.8824 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4967 |
1.2080 |
1.1176 |
2.1462 |
2.1310 |
2.1310 |
| C2 |
1.4967 |
| 2.3989 |
2.2192 |
1.0953 |
1.1007 |
1.1007 |
| O3 |
1.2080 |
2.3989 |
| 2.0140 |
2.5732 |
3.1057 |
3.1057 |
| H4 |
1.1176 |
2.2192 |
2.0140 |
| 3.1195 |
2.5433 |
2.5433 |
| H5 |
2.1462 |
1.0953 |
2.5732 |
3.1195 |
| 1.8028 |
1.8028 |
| H6 |
2.1310 |
1.1007 |
3.1057 |
2.5433 |
1.8028 |
| 1.7648 |
| H7 |
2.1310 |
1.1007 |
3.1057 |
2.5433 |
1.8028 |
1.7648 |
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Maximum atom distance is 3.1195Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
124.643 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.836 |
|
C1 |
C2 |
H6 |
109.310 |
|
C1 |
C2 |
H7 |
109.310 |
|
C2 |
C1 |
H4 |
115.411 |
|
O3 |
C1 |
H4 |
119.946 |
|
H5 |
C2 |
H6 |
110.354 |
|
H5 |
C2 |
H7 |
110.354 |
|
H6 |
C2 |
H7 |
106.576 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.