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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
mPW1PW91/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.8780 |
-0.5045 |
0.0299 |
|
1.8927 |
0.4463 |
0.0299 |
| C2 |
0.5262 |
0.1664 |
-0.0179 |
|
0.5208 |
-0.1825 |
-0.0179 |
| C3 |
-0.6814 |
-0.7467 |
-0.0524 |
|
-0.6580 |
0.7674 |
-0.0524 |
| C4 |
-2.0114 |
-0.0216 |
0.0429 |
|
-2.0098 |
0.0836 |
0.0428 |
| O5 |
0.4167 |
1.3748 |
-0.0197 |
|
0.3740 |
-1.3870 |
-0.0198 |
| H6 |
2.6679 |
0.2323 |
-0.1381 |
|
2.6594 |
-0.3145 |
-0.1381 |
| H7 |
2.0180 |
-0.9638 |
1.0188 |
|
2.0468 |
0.9010 |
1.0189 |
| H8 |
1.9454 |
-1.3123 |
-0.7103 |
|
1.9850 |
1.2517 |
-0.7103 |
| H9 |
-2.8436 |
-0.7338 |
-0.0070 |
|
-2.8196 |
0.8212 |
-0.0070 |
| H10 |
-2.0880 |
0.5350 |
0.9839 |
|
-2.1035 |
-0.4703 |
0.9839 |
| H11 |
-2.1216 |
0.7012 |
-0.7729 |
|
-2.1422 |
-0.6354 |
-0.7729 |
| H12 |
-0.6140 |
-1.3307 |
-0.9845 |
|
-0.5726 |
1.3491 |
-0.9845 |
| H13 |
-0.5664 |
-1.4883 |
0.7535 |
|
-0.5202 |
1.5051 |
0.7535 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5099 |
2.5722 |
3.9193 |
2.3811 |
1.0931 |
1.0994 |
1.0978 |
4.7273 |
4.2095 |
4.2538 |
2.8145 |
2.7325 |
| C2 |
1.5099 |
|
1.5143 |
2.5453 |
1.2134 |
2.1461 |
2.1396 |
2.1634 |
3.4879 |
2.8237 |
2.8048 |
2.1155 |
2.1276 |
| C3 |
2.5722 |
1.5143 |
|
1.5178 |
2.3891 |
3.4904 |
2.9123 |
2.7664 |
2.1627 |
2.1668 |
2.1656 |
1.1020 |
1.1012 |
| C4 |
3.9193 |
2.5453 |
1.5178 |
| 2.8017 |
4.6896 |
4.2517 |
4.2296 |
1.0965 |
1.0960 |
1.0955 |
2.1731 |
2.1782 |
| O5 |
2.3811 |
1.2134 |
2.3891 |
2.8017 |
| 2.5273 |
3.0186 |
3.1678 |
3.8827 |
2.8259 |
2.7320 |
3.0517 |
3.1244 |
| H6 |
1.0931 |
2.1461 |
3.4904 |
4.6896 |
2.5273 |
| 1.7865 |
1.7987 |
5.5970 |
4.8958 |
4.8540 |
3.7323 |
3.7704 |
| H7 |
1.0994 |
2.1396 |
2.9123 |
4.2517 |
3.0186 |
1.7865 |
| 1.7655 |
4.9740 |
4.3711 |
4.8082 |
3.3280 |
2.6504 |
| H8 |
1.0978 |
2.1634 |
2.7664 |
4.2296 |
3.1678 |
1.7987 |
1.7655 |
| 4.8748 |
4.7488 |
4.5386 |
2.5741 |
2.9126 |
| H9 |
4.7273 |
3.4879 |
2.1627 |
1.0965 |
3.8827 |
5.5970 |
4.9740 |
4.8748 |
| 1.7784 |
1.7796 |
2.5066 |
2.5166 |
| H10 |
4.2095 |
2.8237 |
2.1668 |
1.0960 |
2.8259 |
4.8958 |
4.3711 |
4.7488 |
1.7784 |
| 1.7650 |
3.0868 |
2.5421 |
| H11 |
4.2538 |
2.8048 |
2.1656 |
1.0955 |
2.7320 |
4.8540 |
4.8082 |
4.5386 |
1.7796 |
1.7650 |
| 2.5390 |
3.0891 |
| H12 |
2.8145 |
2.1155 |
1.1020 |
2.1731 |
3.0517 |
3.7323 |
3.3280 |
2.5741 |
2.5066 |
3.0868 |
2.5390 |
| 1.7458 |
| H13 |
2.7325 |
2.1276 |
1.1012 |
2.1782 |
3.1244 |
3.7704 |
2.6504 |
2.9126 |
2.5166 |
2.5421 |
3.0891 |
1.7458 |
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Maximum atom distance is 5.5970Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
116.539 |
|
C1 |
C2 |
O5 |
121.556 |
|
C2 |
C3 |
C4 |
114.159 |
|
C3 |
C2 |
O5 |
121.904 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
110.035 |
|
C2 |
C1 |
H7 |
109.155 |
|
C2 |
C1 |
H8 |
111.136 |
|
C2 |
C3 |
H12 |
106.859 |
|
C2 |
C3 |
H13 |
107.827 |
|
C3 |
C4 |
H9 |
110.602 |
|
C3 |
C4 |
H10 |
110.959 |
|
C3 |
C4 |
H11 |
110.892 |
|
C4 |
C3 |
H12 |
111.092 |
|
C4 |
C3 |
H13 |
111.550 |
|
H6 |
C1 |
H7 |
109.140 |
|
H6 |
C1 |
H8 |
110.365 |
|
H7 |
C1 |
H8 |
106.935 |
|
H9 |
C4 |
H10 |
108.414 |
|
H9 |
C4 |
H11 |
108.565 |
|
H10 |
C4 |
H11 |
107.298 |
|
H12 |
C3 |
H13 |
104.814 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.