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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
B3PW91/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.8856 |
-0.4979 |
0.0169 |
|
-1.9003 |
-0.4388 |
0.0144 |
| C2 |
0.5262 |
0.1673 |
-0.0096 |
|
-0.5207 |
0.1837 |
-0.0096 |
| C3 |
-0.6810 |
-0.7547 |
-0.0295 |
|
0.6571 |
-0.7755 |
-0.0308 |
| C4 |
-2.0115 |
-0.0224 |
0.0244 |
|
2.0098 |
-0.0852 |
0.0257 |
| O5 |
0.4068 |
1.3752 |
-0.0116 |
|
-0.3637 |
1.3873 |
-0.0086 |
| H6 |
2.6741 |
0.2601 |
-0.0698 |
|
-2.6646 |
0.3436 |
-0.0710 |
| H7 |
2.0142 |
-1.0499 |
0.9629 |
|
-2.0467 |
-0.9889 |
0.9590 |
| H8 |
1.9805 |
-1.2348 |
-0.7966 |
|
-2.0175 |
-1.1705 |
-0.8009 |
| H9 |
-2.8522 |
-0.7315 |
-0.0074 |
|
2.8280 |
-0.8201 |
-0.0072 |
| H10 |
-2.0962 |
0.5745 |
0.9445 |
|
2.1124 |
0.5066 |
0.9473 |
| H11 |
-2.1109 |
0.6738 |
-0.8210 |
|
2.1315 |
0.6096 |
-0.8180 |
| H12 |
-0.6034 |
-1.3782 |
-0.9400 |
|
0.5608 |
-1.3941 |
-0.9429 |
| H13 |
-0.5768 |
-1.4700 |
0.8073 |
|
0.5300 |
-1.4892 |
0.8042 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5137 |
2.5799 |
3.9260 |
2.3867 |
1.0971 |
1.1028 |
1.1018 |
4.7437 |
4.2268 |
4.2482 |
2.8082 |
2.7628 |
| C2 |
1.5137 |
|
1.5191 |
2.5450 |
1.2138 |
2.1507 |
2.1544 |
2.1681 |
3.4959 |
2.8201 |
2.8052 |
2.1285 |
2.1365 |
| C3 |
2.5799 |
1.5191 |
|
1.5196 |
2.3917 |
3.5054 |
2.8872 |
2.8112 |
2.1714 |
2.1721 |
2.1707 |
1.1063 |
1.1058 |
| C4 |
3.9260 |
2.5450 |
1.5196 |
| 2.7934 |
4.6950 |
4.2594 |
4.2521 |
1.1003 |
1.1001 |
1.0997 |
2.1796 |
2.1833 |
| O5 |
2.3867 |
1.2138 |
2.3917 |
2.7934 |
| 2.5273 |
3.0684 |
3.1473 |
3.8807 |
2.7965 |
2.7361 |
3.0763 |
3.1199 |
| H6 |
1.0971 |
2.1507 |
3.5054 |
4.6950 |
2.5273 |
| 1.7939 |
1.8011 |
5.6149 |
4.8870 |
4.8612 |
3.7661 |
3.7856 |
| H7 |
1.1028 |
2.1544 |
2.8872 |
4.2594 |
3.0684 |
1.7939 |
| 1.7695 |
4.9724 |
4.4198 |
4.8135 |
3.2528 |
2.6294 |
| H8 |
1.1018 |
2.1681 |
2.8112 |
4.2521 |
3.1473 |
1.8011 |
1.7695 |
| 4.9226 |
4.7880 |
4.5148 |
2.5919 |
3.0278 |
| H9 |
4.7437 |
3.4959 |
2.1714 |
1.1003 |
3.8807 |
5.6149 |
4.9724 |
4.9226 |
| 1.7842 |
1.7851 |
2.5189 |
2.5272 |
| H10 |
4.2268 |
2.8201 |
2.1721 |
1.1001 |
2.7965 |
4.8870 |
4.4198 |
4.7880 |
1.7842 |
| 1.7684 |
3.0973 |
2.5510 |
| H11 |
4.2482 |
2.8052 |
2.1707 |
1.0997 |
2.7361 |
4.8612 |
4.8135 |
4.5148 |
1.7851 |
1.7684 |
| 2.5490 |
3.0985 |
| H12 |
2.8082 |
2.1285 |
1.1063 |
2.1796 |
3.0763 |
3.7661 |
3.2528 |
2.5919 |
2.5189 |
3.0973 |
2.5490 |
| 1.7499 |
| H13 |
2.7628 |
2.1365 |
1.1058 |
2.1833 |
3.1199 |
3.7856 |
2.6294 |
3.0278 |
2.5272 |
2.5510 |
3.0985 |
1.7499 |
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Maximum atom distance is 5.6149Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
116.564 |
|
C1 |
C2 |
O5 |
121.714 |
|
C2 |
C3 |
C4 |
113.756 |
|
C3 |
C2 |
O5 |
121.722 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.900 |
|
C2 |
C1 |
H7 |
109.860 |
|
C2 |
C1 |
H8 |
111.000 |
|
C2 |
C3 |
H12 |
107.284 |
|
C2 |
C3 |
H13 |
107.928 |
|
C3 |
C4 |
H9 |
110.943 |
|
C3 |
C4 |
H10 |
111.012 |
|
C3 |
C4 |
H11 |
110.917 |
|
C4 |
C3 |
H12 |
111.232 |
|
C4 |
C3 |
H13 |
111.556 |
|
H6 |
C1 |
H7 |
109.265 |
|
H6 |
C1 |
H8 |
109.989 |
|
H7 |
C1 |
H8 |
106.766 |
|
H9 |
C4 |
H10 |
108.359 |
|
H9 |
C4 |
H11 |
108.465 |
|
H10 |
C4 |
H11 |
107.007 |
|
H12 |
C3 |
H13 |
104.573 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.