|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3COCCH (3-butyn-2-one)
1A' CS
1910171554
InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3 INChIKey=XRGPFNGLRSIPSA-UHFFFAOYSA-N
BLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4991 |
0.7503 |
0.0000 |
|
1.2326 |
1.1362 |
0.0000 |
| C2 |
0.0000 |
0.4942 |
0.0000 |
|
0.4621 |
-0.1750 |
0.0000 |
| O3 |
-0.8356 |
1.3904 |
0.0000 |
|
1.0043 |
-1.2739 |
0.0000 |
| C4 |
-0.4057 |
-0.9088 |
0.0000 |
|
-0.9936 |
-0.0575 |
0.0000 |
| C5 |
-0.7385 |
-2.0738 |
0.0000 |
|
-2.2010 |
0.0439 |
0.0000 |
| H6 |
1.6880 |
1.8271 |
0.0000 |
|
2.3066 |
0.9314 |
0.0000 |
| H7 |
1.9608 |
0.2862 |
0.8820 |
|
0.9622 |
1.7323 |
0.8820 |
| H8 |
1.9608 |
0.2862 |
-0.8820 |
|
0.9622 |
1.7323 |
-0.8820 |
| H9 |
-1.0545 |
-3.0935 |
0.0000 |
|
-3.2665 |
0.1096 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5208 |
2.4209 |
2.5260 |
3.6032 |
1.0933 |
1.0983 |
1.0983 |
4.6147 |
| C2 |
1.5208 |
|
1.2253 |
1.4604 |
2.6721 |
2.1508 |
2.1601 |
2.1601 |
3.7394 |
| O3 |
2.4209 |
1.2253 |
| 2.3390 |
3.4656 |
2.5611 |
3.1331 |
3.1331 |
4.4892 |
| C4 |
2.5260 |
1.4604 |
2.3390 |
|
1.2117 |
3.4451 |
2.7940 |
2.7940 |
2.2790 |
| C5 |
3.6032 |
2.6721 |
3.4656 |
1.2117 |
| 4.5941 |
3.6924 |
3.6924 |
1.0675 |
| H6 |
1.0933 |
2.1508 |
2.5611 |
3.4451 |
4.5941 |
| 1.7963 |
1.7963 |
5.6333 |
| H7 |
1.0983 |
2.1601 |
3.1331 |
2.7940 |
3.6924 |
1.7963 |
| 1.7640 |
4.6144 |
| H8 |
1.0983 |
2.1601 |
3.1331 |
2.7940 |
3.6924 |
1.7963 |
1.7640 |
| 4.6144 |
| H9 |
4.6147 |
3.7394 |
4.4892 |
2.2790 |
1.0675 |
5.6333 |
4.6144 |
4.6144 |
|
Maximum atom distance is 5.6333Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.300 |
|
C1 |
C2 |
C4 |
115.824 |
|
C2 |
C4 |
C5 |
179.813 |
|
O3 |
C2 |
C4 |
120.876 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.642 |
|
C2 |
C1 |
H7 |
110.071 |
|
C2 |
C1 |
H8 |
110.071 |
|
C4 |
C5 |
H9 |
178.725 |
|
H6 |
C1 |
H7 |
110.092 |
|
H6 |
C1 |
H8 |
110.092 |
|
H7 |
C1 |
H8 |
106.837 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.