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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 C1
1910171554
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 INChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N
MP3/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.8897 |
-0.4937 |
0.0005 |
|
1.8734 |
0.5523 |
0.0005 |
| C2 |
0.5246 |
0.1636 |
-0.0004 |
|
0.5294 |
-0.1472 |
-0.0004 |
| C3 |
-0.6797 |
-0.7623 |
-0.0007 |
|
-0.7031 |
0.7407 |
-0.0007 |
| C4 |
-2.0099 |
-0.0186 |
0.0006 |
|
-2.0095 |
-0.0440 |
0.0006 |
| O5 |
0.4008 |
1.3730 |
-0.0003 |
|
0.4434 |
-1.3599 |
-0.0003 |
| H6 |
2.6630 |
0.2756 |
0.0007 |
|
2.6702 |
-0.1925 |
0.0007 |
| H7 |
2.0036 |
-1.1326 |
0.8830 |
|
1.9674 |
1.1944 |
0.8830 |
| H8 |
2.0047 |
-1.1332 |
-0.8815 |
|
1.9684 |
1.1952 |
-0.8815 |
| H9 |
-2.8448 |
-0.7252 |
-0.0015 |
|
-2.8660 |
0.6362 |
-0.0015 |
| H10 |
-2.0949 |
0.6199 |
0.8830 |
|
-2.0746 |
-0.6849 |
0.8830 |
| H11 |
-2.0942 |
0.6242 |
-0.8787 |
|
-2.0738 |
-0.6892 |
-0.8787 |
| H12 |
-0.5964 |
-1.4233 |
-0.8744 |
|
-0.6405 |
1.4041 |
-0.8743 |
| H13 |
-0.5956 |
-1.4244 |
0.8720 |
|
-0.6397 |
1.4051 |
0.8721 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5151 |
2.5834 |
3.9284 |
2.3878 |
1.0907 |
1.0955 |
1.0955 |
4.7401 |
4.2304 |
4.2302 |
2.7947 |
2.7933 |
| C2 |
1.5151 |
|
1.5190 |
2.5410 |
1.2158 |
2.1413 |
2.1559 |
2.1561 |
3.4846 |
2.8018 |
2.8003 |
2.1305 |
2.1302 |
| C3 |
2.5834 |
1.5190 |
|
1.5239 |
2.3931 |
3.5001 |
2.8493 |
2.8494 |
2.1654 |
2.1666 |
2.1666 |
1.0987 |
1.0987 |
| C4 |
3.9284 |
2.5410 |
1.5239 |
| 2.7835 |
4.6821 |
4.2577 |
4.2587 |
1.0938 |
1.0925 |
1.0925 |
2.1764 |
2.1762 |
| O5 |
2.3878 |
1.2158 |
2.3931 |
2.7835 |
| 2.5143 |
3.1028 |
3.1033 |
3.8647 |
2.7525 |
2.7491 |
3.0949 |
3.0951 |
| H6 |
1.0907 |
2.1413 |
3.5001 |
4.6821 |
2.5143 |
| 1.7877 |
1.7878 |
5.5979 |
4.8512 |
4.8503 |
3.7783 |
3.7772 |
| H7 |
1.0955 |
2.1559 |
2.8493 |
4.2577 |
3.1028 |
1.7877 |
| 1.7645 |
4.9452 |
4.4575 |
4.7940 |
3.1517 |
2.6156 |
| H8 |
1.0955 |
2.1561 |
2.8494 |
4.2587 |
3.1033 |
1.7878 |
1.7645 |
| 4.9455 |
4.7951 |
4.4598 |
2.6173 |
3.1498 |
| H9 |
4.7401 |
3.4846 |
2.1654 |
1.0938 |
3.8647 |
5.5979 |
4.9452 |
4.9455 |
| 1.7759 |
1.7758 |
2.5108 |
2.5121 |
| H10 |
4.2304 |
2.8018 |
2.1666 |
1.0925 |
2.7525 |
4.8512 |
4.4575 |
4.7951 |
1.7759 |
| 1.7617 |
3.0836 |
2.5351 |
| H11 |
4.2302 |
2.8003 |
2.1666 |
1.0925 |
2.7491 |
4.8503 |
4.7940 |
4.4598 |
1.7758 |
1.7617 |
| 2.5369 |
3.0835 |
| H12 |
2.7947 |
2.1305 |
1.0987 |
2.1764 |
3.0949 |
3.7783 |
3.1517 |
2.6173 |
2.5108 |
3.0836 |
2.5369 |
| 1.7464 |
| H13 |
2.7933 |
2.1302 |
1.0987 |
2.1762 |
3.0951 |
3.7772 |
2.6156 |
3.1498 |
2.5121 |
2.5351 |
3.0835 |
1.7464 |
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Maximum atom distance is 5.5979Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
116.737 |
|
C1 |
C2 |
O5 |
121.554 |
|
C2 |
C3 |
C4 |
113.238 |
|
C3 |
C2 |
O5 |
121.710 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.438 |
|
C2 |
C1 |
H7 |
110.313 |
|
C2 |
C1 |
H8 |
110.326 |
|
C2 |
C3 |
H12 |
107.867 |
|
C2 |
C3 |
H13 |
107.846 |
|
C3 |
C4 |
H9 |
110.551 |
|
C3 |
C4 |
H10 |
110.724 |
|
C3 |
C4 |
H11 |
110.723 |
|
C4 |
C3 |
H12 |
111.127 |
|
C4 |
C3 |
H13 |
111.112 |
|
H6 |
C1 |
H7 |
109.719 |
|
H6 |
C1 |
H8 |
109.728 |
|
H7 |
C1 |
H8 |
107.289 |
|
H9 |
C4 |
H10 |
108.640 |
|
H9 |
C4 |
H11 |
108.641 |
|
H10 |
C4 |
H11 |
107.469 |
|
H12 |
C3 |
H13 |
105.263 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.