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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3COCH2CH3 (2-Butanone)
1A' CS
1910171554
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 INChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N
HF/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0541 |
1.6397 |
0.0000 |
|
1.8702 |
0.5497 |
0.0000 |
| C2 |
0.0000 |
0.5520 |
0.0000 |
|
0.5297 |
-0.1555 |
0.0000 |
| C3 |
0.5055 |
-0.8799 |
0.0000 |
|
-0.7019 |
0.7328 |
0.0000 |
| C4 |
-0.6079 |
-1.9204 |
0.0000 |
|
-2.0138 |
-0.0425 |
0.0000 |
| O5 |
-1.1637 |
0.8127 |
0.0000 |
|
0.4521 |
-1.3455 |
0.0000 |
| H6 |
0.5771 |
2.6099 |
0.0000 |
|
2.6668 |
-0.1812 |
0.0000 |
| H7 |
1.6918 |
1.5494 |
0.8746 |
|
1.9631 |
1.1871 |
0.8746 |
| H8 |
1.6918 |
1.5494 |
-0.8746 |
|
1.9631 |
1.1871 |
-0.8746 |
| H9 |
-0.1895 |
-2.9215 |
0.0000 |
|
-2.8566 |
0.6409 |
0.0000 |
| H10 |
-1.2389 |
-1.8135 |
0.8739 |
|
-2.0890 |
-0.6780 |
0.8739 |
| H11 |
-1.2389 |
-1.8135 |
-0.8739 |
|
-2.0890 |
-0.6780 |
-0.8739 |
| H12 |
1.1526 |
-1.0056 |
-0.8662 |
|
-0.6403 |
1.3892 |
-0.8662 |
| H13 |
1.1526 |
-1.0056 |
0.8662 |
|
-0.6403 |
1.3892 |
0.8662 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5147 |
2.5787 |
3.9290 |
2.3670 |
1.0811 |
1.0861 |
1.0861 |
4.7277 |
4.2363 |
4.2363 |
2.7852 |
2.7852 |
| C2 |
1.5147 |
|
1.5185 |
2.5460 |
1.1925 |
2.1372 |
2.1499 |
2.1499 |
3.4787 |
2.8097 |
2.8097 |
2.1225 |
2.1225 |
| C3 |
2.5787 |
1.5185 |
|
1.5239 |
2.3772 |
3.4905 |
2.8414 |
2.8414 |
2.1566 |
2.1629 |
2.1629 |
1.0885 |
1.0885 |
| C4 |
3.9290 |
2.5460 |
1.5239 |
| 2.7890 |
4.6827 |
4.2535 |
4.2535 |
1.0850 |
1.0832 |
1.0832 |
2.1648 |
2.1648 |
| O5 |
2.3670 |
1.1925 |
2.3772 |
2.7890 |
| 2.5020 |
3.0760 |
3.0760 |
3.8591 |
2.7688 |
2.7688 |
3.0695 |
3.0695 |
| H6 |
1.0811 |
2.1372 |
3.4905 |
4.6827 |
2.5020 |
| 1.7698 |
1.7698 |
5.5842 |
4.8608 |
4.8608 |
3.7620 |
3.7620 |
| H7 |
1.0861 |
2.1499 |
2.8414 |
4.2535 |
3.0760 |
1.7698 |
| 1.7491 |
4.9288 |
4.4607 |
4.7911 |
3.1382 |
2.6112 |
| H8 |
1.0861 |
2.1499 |
2.8414 |
4.2535 |
3.0760 |
1.7698 |
1.7491 |
| 4.9288 |
4.7911 |
4.4607 |
2.6112 |
3.1382 |
| H9 |
4.7277 |
3.4787 |
2.1566 |
1.0850 |
3.8591 |
5.5842 |
4.9288 |
4.9288 |
| 1.7585 |
1.7585 |
2.4944 |
2.4944 |
| H10 |
4.2363 |
2.8097 |
2.1629 |
1.0832 |
2.7688 |
4.8608 |
4.4607 |
4.7911 |
1.7585 |
| 1.7478 |
3.0659 |
2.5243 |
| H11 |
4.2363 |
2.8097 |
2.1629 |
1.0832 |
2.7688 |
4.8608 |
4.7911 |
4.4607 |
1.7585 |
1.7478 |
| 2.5243 |
3.0659 |
| H12 |
2.7852 |
2.1225 |
1.0885 |
2.1648 |
3.0695 |
3.7620 |
3.1382 |
2.6112 |
2.4944 |
3.0659 |
2.5243 |
| 1.7323 |
| H13 |
2.7852 |
2.1225 |
1.0885 |
2.1648 |
3.0695 |
3.7620 |
2.6112 |
3.1382 |
2.4944 |
2.5243 |
3.0659 |
1.7323 |
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Maximum atom distance is 5.5842Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
116.454 |
|
C1 |
C2 |
O5 |
121.477 |
|
C2 |
C3 |
C4 |
113.620 |
|
C3 |
C2 |
O5 |
122.069 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.713 |
|
C2 |
C1 |
H7 |
110.418 |
|
C2 |
C1 |
H8 |
110.418 |
|
C2 |
C3 |
H12 |
107.866 |
|
C2 |
C3 |
H13 |
107.866 |
|
C3 |
C4 |
H9 |
110.382 |
|
C3 |
C4 |
H10 |
110.992 |
|
C3 |
C4 |
H11 |
110.992 |
|
C4 |
C3 |
H12 |
110.826 |
|
C4 |
C3 |
H13 |
110.826 |
|
H6 |
C1 |
H7 |
109.496 |
|
H6 |
C1 |
H8 |
109.496 |
|
H7 |
C1 |
H8 |
107.260 |
|
H9 |
C4 |
H10 |
108.401 |
|
H9 |
C4 |
H11 |
108.401 |
|
H10 |
C4 |
H11 |
107.567 |
|
H12 |
C3 |
H13 |
105.448 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.