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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
HSEh1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0439 |
1.6442 |
0.0000 |
|
1.2826 |
1.4656 |
0.0000 |
| C2 |
0.0000 |
0.5496 |
0.0000 |
|
0.5272 |
0.1552 |
0.0000 |
| C3 |
0.5169 |
-0.8769 |
0.0000 |
|
-0.9872 |
0.2483 |
0.0000 |
| C4 |
-0.5893 |
-1.9170 |
0.0000 |
|
-1.6727 |
-1.1065 |
0.0000 |
| O5 |
-1.1865 |
0.7995 |
0.0000 |
|
1.1020 |
-0.9125 |
0.0000 |
| H6 |
0.5566 |
2.6207 |
0.0000 |
|
2.3570 |
1.2739 |
0.0000 |
| H7 |
1.6918 |
1.5578 |
0.8805 |
|
1.0168 |
2.0627 |
0.8805 |
| H8 |
1.6918 |
1.5578 |
-0.8805 |
|
1.0168 |
2.0627 |
-0.8805 |
| H9 |
-0.1733 |
-2.9291 |
0.0000 |
|
-2.7611 |
-0.9932 |
0.0000 |
| H10 |
-1.2289 |
-1.8049 |
0.8799 |
|
-1.3845 |
-1.6885 |
0.8799 |
| H11 |
-1.2289 |
-1.8049 |
-0.8799 |
|
-1.3845 |
-1.6885 |
-0.8799 |
| H12 |
1.1770 |
-0.9964 |
-0.8717 |
|
-1.2882 |
0.8478 |
-0.8717 |
| H13 |
1.1770 |
-0.9964 |
0.8717 |
|
-1.2882 |
0.8478 |
0.8717 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5126 |
2.5756 |
3.9178 |
2.3850 |
1.0913 |
1.0966 |
1.0966 |
4.7325 |
4.2233 |
4.2233 |
2.7840 |
2.7840 |
| C2 |
1.5126 |
|
1.5173 |
2.5360 |
1.2125 |
2.1446 |
2.1573 |
2.1573 |
3.4831 |
2.7979 |
2.7979 |
2.1296 |
2.1296 |
| C3 |
2.5756 |
1.5173 |
|
1.5183 |
2.3900 |
3.4979 |
2.8431 |
2.8431 |
2.1652 |
2.1641 |
2.1641 |
1.0999 |
1.0999 |
| C4 |
3.9178 |
2.5360 |
1.5183 |
| 2.7814 |
4.6802 |
4.2488 |
4.2488 |
1.0943 |
1.0936 |
1.0936 |
2.1741 |
2.1741 |
| O5 |
2.3850 |
1.2125 |
2.3900 |
2.7814 |
| 2.5210 |
3.1040 |
3.1040 |
3.8639 |
2.7493 |
2.7493 |
3.0938 |
3.0938 |
| H6 |
1.0913 |
2.1446 |
3.4979 |
4.6802 |
2.5210 |
| 1.7871 |
1.7871 |
5.5977 |
4.8527 |
4.8527 |
3.7721 |
3.7721 |
| H7 |
1.0966 |
2.1573 |
2.8431 |
4.2488 |
3.1040 |
1.7871 |
| 1.7609 |
4.9382 |
4.4540 |
4.7892 |
3.1399 |
2.6056 |
| H8 |
1.0966 |
2.1573 |
2.8431 |
4.2488 |
3.1040 |
1.7871 |
1.7609 |
| 4.9382 |
4.7892 |
4.4540 |
2.6056 |
3.1399 |
| H9 |
4.7325 |
3.4831 |
2.1652 |
1.0943 |
3.8639 |
5.5977 |
4.9382 |
4.9382 |
| 1.7756 |
1.7756 |
2.5136 |
2.5136 |
| H10 |
4.2233 |
2.7979 |
2.1641 |
1.0936 |
2.7493 |
4.8527 |
4.4540 |
4.7892 |
1.7756 |
| 1.7598 |
3.0838 |
2.5381 |
| H11 |
4.2233 |
2.7979 |
2.1641 |
1.0936 |
2.7493 |
4.8527 |
4.7892 |
4.4540 |
1.7756 |
1.7598 |
| 2.5381 |
3.0838 |
| H12 |
2.7840 |
2.1296 |
1.0999 |
2.1741 |
3.0938 |
3.7721 |
3.1399 |
2.6056 |
2.5136 |
3.0838 |
2.5381 |
| 1.7433 |
| H13 |
2.7840 |
2.1296 |
1.0999 |
2.1741 |
3.0938 |
3.7721 |
2.6056 |
3.1399 |
2.5136 |
2.5381 |
3.0838 |
1.7433 |
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Maximum atom distance is 5.5977Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
116.441 |
|
C1 |
C2 |
O5 |
121.747 |
|
C2 |
C3 |
C4 |
113.319 |
|
C3 |
C2 |
O5 |
121.812 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.841 |
|
C2 |
C1 |
H7 |
110.532 |
|
C2 |
C1 |
H8 |
110.532 |
|
C2 |
C3 |
H12 |
107.855 |
|
C2 |
C3 |
H13 |
107.855 |
|
C3 |
C4 |
H9 |
110.894 |
|
C3 |
C4 |
H10 |
110.849 |
|
C3 |
C4 |
H11 |
110.849 |
|
C4 |
C3 |
H12 |
111.272 |
|
C4 |
C3 |
H13 |
111.272 |
|
H6 |
C1 |
H7 |
109.530 |
|
H6 |
C1 |
H8 |
109.530 |
|
H7 |
C1 |
H8 |
106.822 |
|
H9 |
C4 |
H10 |
108.492 |
|
H9 |
C4 |
H11 |
108.492 |
|
H10 |
C4 |
H11 |
107.141 |
|
H12 |
C3 |
H13 |
104.835 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.