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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
wB97X-D/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4593 |
0.0000 |
|
0.2228 |
0.4017 |
0.0000 |
C2 |
-0.9274 |
-0.7175 |
0.0000 |
|
-1.1590 |
-0.1777 |
0.0000 |
O3 |
1.1980 |
0.3851 |
0.0000 |
|
1.2344 |
-0.2442 |
0.0000 |
H4 |
-0.4958 |
1.4512 |
0.0000 |
|
0.2702 |
1.5096 |
0.0000 |
H5 |
-0.3705 |
-1.6509 |
0.0000 |
|
-1.1246 |
-1.2641 |
0.0000 |
H6 |
-1.5766 |
-0.6659 |
0.8766 |
|
-1.7017 |
0.1823 |
0.8766 |
H7 |
-1.5766 |
-0.6659 |
-0.8766 |
|
-1.7017 |
0.1823 |
-0.8766 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4983 |
1.2003 |
1.1089 |
2.1425 |
2.1260 |
2.1260 |
C2 |
1.4983 |
| 2.3943 |
2.2113 |
1.0869 |
1.0920 |
1.0920 |
O3 |
1.2003 |
2.3943 |
| 2.0014 |
2.5701 |
3.0937 |
3.0937 |
H4 |
1.1089 |
2.2113 |
2.0014 |
| 3.1047 |
2.5335 |
2.5335 |
H5 |
2.1425 |
1.0869 |
2.5701 |
3.1047 |
| 1.7870 |
1.7870 |
H6 |
2.1260 |
1.0920 |
3.0937 |
2.5335 |
1.7870 |
| 1.7531 |
H7 |
2.1260 |
1.0920 |
3.0937 |
2.5335 |
1.7870 |
1.7531 |
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Maximum atom distance is 3.1047Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
124.693 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.938 |
|
C1 |
C2 |
H6 |
109.319 |
C1 |
C2 |
H7 |
109.319 |
|
C2 |
C1 |
H4 |
115.203 |
O3 |
C1 |
H4 |
120.104 |
|
H5 |
C2 |
H6 |
110.195 |
H5 |
C2 |
H7 |
110.195 |
|
H6 |
C2 |
H7 |
106.778 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.