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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/daug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4609 |
0.0000 |
|
0.2291 |
0.4000 |
0.0000 |
C2 |
-0.9188 |
-0.7278 |
0.0000 |
|
-1.1590 |
-0.1748 |
0.0000 |
O3 |
1.1864 |
0.3970 |
0.0000 |
|
1.2268 |
-0.2454 |
0.0000 |
H4 |
-0.4991 |
1.4442 |
0.0000 |
|
0.2849 |
1.5012 |
0.0000 |
H5 |
-0.3498 |
-1.6534 |
0.0000 |
|
-1.1255 |
-1.2607 |
0.0000 |
H6 |
-1.5649 |
-0.6826 |
0.8790 |
|
-1.6972 |
0.1857 |
0.8790 |
H7 |
-1.5649 |
-0.6826 |
-0.8790 |
|
-1.6972 |
0.1857 |
-0.8790 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.5024 |
1.1881 |
1.1026 |
2.1431 |
2.1282 |
2.1282 |
C2 |
1.5024 |
| 2.3868 |
2.2122 |
1.0864 |
1.0919 |
1.0919 |
O3 |
1.1881 |
2.3868 |
| 1.9843 |
2.5620 |
3.0835 |
3.0835 |
H4 |
1.1026 |
2.2122 |
1.9843 |
| 3.1011 |
2.5361 |
2.5361 |
H5 |
2.1431 |
1.0864 |
2.5620 |
3.1011 |
| 1.7865 |
1.7865 |
H6 |
2.1282 |
1.0919 |
3.0835 |
2.5361 |
1.7865 |
| 1.7580 |
H7 |
2.1282 |
1.0919 |
3.0835 |
2.5361 |
1.7865 |
1.7580 |
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Maximum atom distance is 3.1011Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
124.612 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.722 |
|
C1 |
C2 |
H6 |
109.212 |
C1 |
C2 |
H7 |
109.212 |
|
C2 |
C1 |
H4 |
115.389 |
O3 |
C1 |
H4 |
119.999 |
|
H5 |
C2 |
H6 |
110.196 |
H5 |
C2 |
H7 |
110.196 |
|
H6 |
C2 |
H7 |
107.228 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.