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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 CH3COCCH (3-butyn-2-one)
1A' CS
1910171554
InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3 INChIKey=XRGPFNGLRSIPSA-UHFFFAOYSA-N
PBE1PBE/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.4837 |
0.7297 |
0.0000 |
|
1.2051 |
1.1321 |
0.0000 |
C2 |
0.0000 |
0.4981 |
0.0000 |
|
0.4663 |
-0.1753 |
0.0000 |
O3 |
-0.8156 |
1.3887 |
0.0000 |
|
1.0130 |
-1.2521 |
0.0000 |
C4 |
-0.4124 |
-0.8976 |
0.0000 |
|
-0.9853 |
-0.0701 |
0.0000 |
C5 |
-0.7361 |
-2.0556 |
0.0000 |
|
-2.1832 |
0.0343 |
0.0000 |
H6 |
1.6882 |
1.7993 |
0.0000 |
|
2.2782 |
0.9472 |
0.0000 |
H7 |
1.9335 |
0.2599 |
0.8790 |
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0.9236 |
1.7184 |
0.8790 |
H8 |
1.9335 |
0.2599 |
-0.8790 |
|
0.9236 |
1.7184 |
-0.8790 |
H9 |
-1.0416 |
-3.0762 |
0.0000 |
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-3.2460 |
0.1073 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5016 |
2.3919 |
2.4986 |
3.5616 |
1.0890 |
1.0935 |
1.0935 |
4.5674 |
C2 |
1.5016 |
|
1.2077 |
1.4554 |
2.6577 |
2.1314 |
2.1373 |
2.1373 |
3.7229 |
O3 |
2.3919 |
1.2077 |
| 2.3217 |
3.4453 |
2.5373 |
3.0992 |
3.0992 |
4.4706 |
C4 |
2.4986 |
1.4554 |
2.3217 |
|
1.2024 |
3.4184 |
2.7596 |
2.7596 |
2.2676 |
C5 |
3.5616 |
2.6577 |
3.4453 |
1.2024 |
| 4.5538 |
3.6416 |
3.6416 |
1.0653 |
H6 |
1.0890 |
2.1314 |
2.5373 |
3.4184 |
4.5538 |
| 1.7895 |
1.7895 |
5.5876 |
H7 |
1.0935 |
2.1373 |
3.0992 |
2.7596 |
3.6416 |
1.7895 |
| 1.7580 |
4.5556 |
H8 |
1.0935 |
2.1373 |
3.0992 |
2.7596 |
3.6416 |
1.7895 |
1.7580 |
| 4.5556 |
H9 |
4.5674 |
3.7229 |
4.4706 |
2.2676 |
1.0653 |
5.5876 |
4.5556 |
4.5556 |
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Maximum atom distance is 5.5876Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
123.612 |
|
C1 |
C2 |
C4 |
115.330 |
C2 |
C4 |
C5 |
179.160 |
|
O3 |
C2 |
C4 |
121.058 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H6 |
109.696 |
|
C2 |
C1 |
H7 |
109.890 |
C2 |
C1 |
H8 |
109.890 |
|
C4 |
C5 |
H9 |
178.952 |
H6 |
C1 |
H7 |
110.165 |
|
H6 |
C1 |
H8 |
110.165 |
H7 |
C1 |
H8 |
107.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.