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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
CCSD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4661 |
0.0000 |
|
-0.2254 |
-0.4080 |
0.0000 |
| C2 |
-0.9345 |
-0.7224 |
0.0000 |
|
1.1673 |
0.1803 |
0.0000 |
| O3 |
1.2039 |
0.3861 |
0.0000 |
|
-1.2405 |
0.2443 |
0.0000 |
| H4 |
-0.4999 |
1.4585 |
0.0000 |
|
-0.2678 |
-1.5184 |
0.0000 |
| H5 |
-0.3595 |
-1.6510 |
0.0000 |
|
1.1131 |
1.2712 |
0.0000 |
| H6 |
-1.5824 |
-0.6796 |
0.8840 |
|
1.7137 |
-0.1705 |
0.8840 |
| H7 |
-1.5824 |
-0.6796 |
-0.8840 |
|
1.7137 |
-0.1705 |
-0.8840 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5119 |
1.2066 |
1.1112 |
2.1474 |
2.1443 |
2.1443 |
| C2 |
1.5119 |
| 2.4086 |
2.2238 |
1.0923 |
1.0969 |
1.0969 |
| O3 |
1.2066 |
2.4086 |
| 2.0132 |
2.5679 |
3.1114 |
3.1114 |
| H4 |
1.1112 |
2.2238 |
2.0132 |
| 3.1127 |
2.5544 |
2.5544 |
| H5 |
2.1474 |
1.0923 |
2.5679 |
3.1127 |
| 1.7947 |
1.7947 |
| H6 |
2.1443 |
1.0969 |
3.1114 |
2.5544 |
1.7947 |
| 1.7680 |
| H7 |
2.1443 |
1.0969 |
3.1114 |
2.5544 |
1.7947 |
1.7680 |
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Maximum atom distance is 3.1127Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
124.377 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.056 |
|
C1 |
C2 |
H6 |
109.539 |
|
C1 |
C2 |
H7 |
109.539 |
|
C2 |
C1 |
H4 |
115.086 |
|
O3 |
C1 |
H4 |
120.538 |
|
H5 |
C2 |
H6 |
110.130 |
|
H5 |
C2 |
H7 |
110.130 |
|
H6 |
C2 |
H7 |
107.402 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.