|
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
B3LYP/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.5008 |
0.7228 |
0.0000 |
|
1.2065 |
1.1486 |
0.0000 |
C2 |
0.0000 |
0.4942 |
0.0000 |
|
0.4623 |
-0.1746 |
0.0000 |
O3 |
-0.8342 |
1.4067 |
0.0000 |
|
1.0212 |
-1.2775 |
0.0000 |
C4 |
-0.3808 |
-0.9096 |
0.0000 |
|
-0.9855 |
-0.0349 |
0.0000 |
C5 |
-0.7619 |
-2.0554 |
0.0000 |
|
-2.1920 |
0.0135 |
0.0000 |
H6 |
1.7096 |
1.7945 |
0.0000 |
|
2.2828 |
0.9653 |
0.0000 |
H7 |
1.9473 |
0.2544 |
0.8853 |
|
0.9260 |
1.7318 |
0.8853 |
H8 |
1.9473 |
0.2544 |
-0.8853 |
|
0.9260 |
1.7318 |
-0.8853 |
H9 |
-1.0791 |
-3.0693 |
0.0000 |
|
-3.2526 |
0.0749 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5181 |
2.4332 |
2.4911 |
3.5830 |
1.0919 |
1.0966 |
1.0966 |
4.5865 |
C2 |
1.5181 |
|
1.2364 |
1.4545 |
2.6610 |
2.1480 |
2.1525 |
2.1525 |
3.7233 |
O3 |
2.4332 |
1.2364 |
| 2.3603 |
3.4629 |
2.5733 |
3.1383 |
3.1383 |
4.4827 |
C4 |
2.4911 |
1.4545 |
2.3603 |
|
1.2075 |
3.4179 |
2.7493 |
2.7493 |
2.2697 |
C5 |
3.5830 |
2.6610 |
3.4629 |
1.2075 |
| 4.5749 |
3.6685 |
3.6685 |
1.0624 |
H6 |
1.0919 |
2.1480 |
2.5733 |
3.4179 |
4.5749 |
| 1.7923 |
1.7923 |
5.6066 |
H7 |
1.0966 |
2.1525 |
3.1383 |
2.7493 |
3.6685 |
1.7923 |
| 1.7706 |
4.5814 |
H8 |
1.0966 |
2.1525 |
3.1383 |
2.7493 |
3.6685 |
1.7923 |
1.7706 |
| 4.5814 |
H9 |
4.5865 |
3.7233 |
4.4827 |
2.2697 |
1.0624 |
5.6066 |
4.5814 |
4.5814 |
|
Maximum atom distance is 5.6066Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
123.772 |
|
C1 |
C2 |
C4 |
113.839 |
C2 |
C4 |
C5 |
176.784 |
|
O3 |
C2 |
C4 |
122.389 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H6 |
109.688 |
|
C2 |
C1 |
H7 |
109.766 |
C2 |
C1 |
H8 |
109.766 |
|
C4 |
C5 |
H9 |
178.982 |
H6 |
C1 |
H7 |
109.964 |
|
H6 |
C1 |
H8 |
109.964 |
H7 |
C1 |
H8 |
107.667 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.