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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
B3LYP/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.9250 |
-0.4754 |
0.0412 |
|
-1.9442 |
-0.3897 |
0.0376 |
| C2 |
0.5417 |
0.1806 |
-0.0237 |
|
-0.5331 |
0.2045 |
-0.0236 |
| C3 |
-0.6784 |
-0.7561 |
-0.0732 |
|
0.6443 |
-0.7851 |
-0.0751 |
| C4 |
-2.0341 |
-0.0266 |
0.0586 |
|
2.0308 |
-0.1170 |
0.0606 |
| O5 |
0.4159 |
1.4316 |
-0.0313 |
|
-0.3519 |
1.4488 |
-0.0267 |
| H6 |
2.7008 |
0.2753 |
-0.1318 |
|
-2.6857 |
0.3953 |
-0.1337 |
| H7 |
2.0782 |
-0.9219 |
1.0350 |
|
-2.1183 |
-0.8324 |
1.0296 |
| H8 |
2.0152 |
-1.2845 |
-0.6957 |
|
-2.0694 |
-1.1915 |
-0.7023 |
| H9 |
-2.8638 |
-0.7412 |
-0.0176 |
|
2.8281 |
-0.8674 |
-0.0173 |
| H10 |
-2.1086 |
0.4914 |
1.0224 |
|
2.1271 |
0.3938 |
1.0263 |
| H11 |
-2.1478 |
0.7298 |
-0.7258 |
|
2.1789 |
0.6363 |
-0.7210 |
| H12 |
-0.6272 |
-1.3117 |
-1.0252 |
|
0.5696 |
-1.3347 |
-1.0291 |
| H13 |
-0.5586 |
-1.5175 |
0.7145 |
|
0.4899 |
-1.5432 |
0.7098 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5323 |
2.6210 |
3.9844 |
2.4330 |
1.0933 |
1.1002 |
1.0981 |
4.7965 |
4.2623 |
4.3161 |
2.8897 |
2.7762 |
| C2 |
1.5323 |
|
1.5390 |
2.5854 |
1.2573 |
2.1639 |
2.1673 |
2.1839 |
3.5280 |
2.8661 |
2.8334 |
2.1439 |
2.1538 |
| C3 |
2.6210 |
1.5390 |
|
1.5451 |
2.4465 |
3.5336 |
2.9756 |
2.8147 |
2.1861 |
2.1913 |
2.1892 |
1.1035 |
1.1020 |
| C4 |
3.9844 |
2.5854 |
1.5451 |
| 2.8525 |
4.7483 |
4.3204 |
4.3068 |
1.0977 |
1.0966 |
1.0956 |
2.1922 |
2.1977 |
| O5 |
2.4330 |
1.2573 |
2.4465 |
2.8525 |
| 2.5628 |
3.0723 |
3.2213 |
3.9341 |
2.8926 |
2.7473 |
3.0986 |
3.1942 |
| H6 |
1.0933 |
2.1639 |
3.5336 |
4.7483 |
2.5628 |
| 1.7839 |
1.7947 |
5.6578 |
4.9506 |
4.9059 |
3.7937 |
3.8149 |
| H7 |
1.1002 |
2.1673 |
2.9756 |
4.3204 |
3.0723 |
1.7839 |
| 1.7694 |
5.0561 |
4.4189 |
4.8670 |
3.4228 |
2.7221 |
| H8 |
1.0981 |
2.1839 |
2.8147 |
4.3068 |
3.2213 |
1.7947 |
1.7694 |
| 4.9558 |
4.8074 |
4.6249 |
2.6630 |
2.9440 |
| H9 |
4.7965 |
3.5280 |
2.1861 |
1.0977 |
3.9341 |
5.6578 |
5.0561 |
4.9558 |
| 1.7807 |
1.7826 |
2.5185 |
2.5402 |
| H10 |
4.2623 |
2.8661 |
2.1913 |
1.0966 |
2.8926 |
4.9506 |
4.4189 |
4.8074 |
1.7807 |
| 1.7648 |
3.1045 |
2.5559 |
| H11 |
4.3161 |
2.8334 |
2.1892 |
1.0956 |
2.7473 |
4.9059 |
4.8670 |
4.6249 |
1.7826 |
1.7648 |
| 2.5631 |
3.1065 |
| H12 |
2.8897 |
2.1439 |
1.1035 |
2.1922 |
3.0986 |
3.7937 |
3.4228 |
2.6630 |
2.5185 |
3.1045 |
2.5631 |
| 1.7532 |
| H13 |
2.7762 |
2.1538 |
1.1020 |
2.1977 |
3.1942 |
3.8149 |
2.7221 |
2.9440 |
2.5402 |
2.5559 |
3.1065 |
1.7532 |
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Maximum atom distance is 5.6578Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
117.161 |
|
C1 |
C2 |
O5 |
121.100 |
|
C2 |
C3 |
C4 |
113.922 |
|
C3 |
C2 |
O5 |
121.738 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.872 |
|
C2 |
C1 |
H7 |
109.739 |
|
C2 |
C1 |
H8 |
111.176 |
|
C2 |
C3 |
H12 |
107.300 |
|
C2 |
C3 |
H13 |
108.136 |
|
C3 |
C4 |
H9 |
110.481 |
|
C3 |
C4 |
H10 |
110.952 |
|
C3 |
C4 |
H11 |
110.853 |
|
C4 |
C3 |
H12 |
110.614 |
|
C4 |
C3 |
H13 |
111.141 |
|
H6 |
C1 |
H7 |
108.833 |
|
H6 |
C1 |
H8 |
109.961 |
|
H7 |
C1 |
H8 |
107.196 |
|
H9 |
C4 |
H10 |
108.490 |
|
H9 |
C4 |
H11 |
108.736 |
|
H10 |
C4 |
H11 |
107.224 |
|
H12 |
C3 |
H13 |
105.290 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.