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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
HF/SDD
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4658 |
0.0000 |
|
-0.2170 |
-0.4121 |
0.0000 |
C2 |
-0.9476 |
-0.7023 |
0.0000 |
|
1.1657 |
0.1798 |
0.0000 |
O3 |
1.2157 |
0.3643 |
0.0000 |
|
-1.2454 |
0.2442 |
0.0000 |
H4 |
-0.4579 |
1.4526 |
0.0000 |
|
-0.2717 |
-1.4987 |
0.0000 |
H5 |
-0.4051 |
-1.6357 |
0.0000 |
|
1.1206 |
1.2585 |
0.0000 |
H6 |
-1.5884 |
-0.6560 |
0.8745 |
|
1.7111 |
-0.1598 |
0.8745 |
H7 |
-1.5884 |
-0.6560 |
-0.8745 |
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1.7111 |
-0.1598 |
-0.8745 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.5041 |
1.2199 |
1.0879 |
2.1402 |
2.1321 |
2.1321 |
C2 |
1.5041 |
| 2.4120 |
2.2099 |
1.0797 |
1.0851 |
1.0851 |
O3 |
1.2199 |
2.4120 |
| 1.9964 |
2.5743 |
3.1094 |
3.1094 |
H4 |
1.0879 |
2.2099 |
1.9964 |
| 3.0888 |
2.5473 |
2.5473 |
H5 |
2.1402 |
1.0797 |
2.5743 |
3.0888 |
| 1.7677 |
1.7677 |
H6 |
2.1321 |
1.0851 |
3.1094 |
2.5473 |
1.7677 |
| 1.7489 |
H7 |
2.1321 |
1.0851 |
3.1094 |
2.5473 |
1.7677 |
1.7489 |
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Maximum atom distance is 3.1094Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
124.280 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.779 |
|
C1 |
C2 |
H6 |
109.808 |
C1 |
C2 |
H7 |
109.808 |
|
C2 |
C1 |
H4 |
116.055 |
O3 |
C1 |
H4 |
119.665 |
|
H5 |
C2 |
H6 |
109.493 |
H5 |
C2 |
H7 |
109.493 |
|
H6 |
C2 |
H7 |
107.394 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.