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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-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.9225 |
-0.4744 |
0.0306 |
|
-1.9416 |
-0.3891 |
0.0285 |
| C2 |
0.5387 |
0.1979 |
-0.0203 |
|
-0.5294 |
0.2215 |
-0.0202 |
| C3 |
-0.6746 |
-0.7530 |
-0.0561 |
|
0.6407 |
-0.7820 |
-0.0574 |
| C4 |
-2.0334 |
-0.0286 |
0.0452 |
|
2.0301 |
-0.1184 |
0.0463 |
| O5 |
0.4153 |
1.4217 |
-0.0234 |
|
-0.3521 |
1.4387 |
-0.0206 |
| H6 |
2.7104 |
0.2717 |
-0.1497 |
|
-2.6957 |
0.3915 |
-0.1506 |
| H7 |
2.0721 |
-0.9243 |
1.0296 |
|
-2.1115 |
-0.8341 |
1.0265 |
| H8 |
1.9950 |
-1.2913 |
-0.7084 |
|
-2.0496 |
-1.2005 |
-0.7123 |
| H9 |
-2.8638 |
-0.7539 |
0.0018 |
|
2.8278 |
-0.8796 |
0.0018 |
| H10 |
-2.1085 |
0.5341 |
0.9904 |
|
2.1294 |
0.4385 |
0.9926 |
| H11 |
-2.1530 |
0.6940 |
-0.7779 |
|
2.1820 |
0.5999 |
-0.7753 |
| H12 |
-0.6050 |
-1.3322 |
-0.9973 |
|
0.5463 |
-1.3555 |
-0.9998 |
| H13 |
-0.5514 |
-1.4961 |
0.7545 |
|
0.4843 |
-1.5206 |
0.7516 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5393 |
2.6134 |
3.9809 |
2.4228 |
1.1000 |
1.1059 |
1.1040 |
4.7946 |
4.2647 |
4.3160 |
2.8602 |
2.7727 |
| C2 |
1.5393 |
|
1.5419 |
2.5829 |
1.2301 |
2.1768 |
2.1710 |
2.1937 |
3.5332 |
2.8535 |
2.8399 |
2.1457 |
2.1583 |
| C3 |
2.6134 |
1.5419 |
|
1.5432 |
2.4328 |
3.5380 |
2.9585 |
2.8004 |
2.1900 |
2.1927 |
2.1910 |
1.1073 |
1.1066 |
| C4 |
3.9809 |
2.5829 |
1.5432 |
| 2.8468 |
4.7573 |
4.3158 |
4.2885 |
1.1035 |
1.1025 |
1.1018 |
2.1969 |
2.2030 |
| O5 |
2.4228 |
1.2301 |
2.4328 |
2.8468 |
| 2.5702 |
3.0591 |
3.2134 |
3.9353 |
2.8610 |
2.7739 |
3.0941 |
3.1707 |
| H6 |
1.1000 |
2.1768 |
3.5380 |
4.7573 |
2.5702 |
| 1.7969 |
1.8075 |
5.6699 |
4.9589 |
4.9219 |
3.7793 |
3.8187 |
| H7 |
1.1059 |
2.1710 |
2.9585 |
4.3158 |
3.0591 |
1.7969 |
| 1.7781 |
5.0447 |
4.4279 |
4.8721 |
3.3826 |
2.6991 |
| H8 |
1.1040 |
2.1937 |
2.8004 |
4.2885 |
3.2134 |
1.8075 |
1.7781 |
| 4.9398 |
4.8018 |
4.5991 |
2.6164 |
2.9439 |
| H9 |
4.7946 |
3.5332 |
2.1900 |
1.1035 |
3.9353 |
5.6699 |
5.0447 |
4.9398 |
| 1.7908 |
1.7916 |
2.5367 |
2.5426 |
| H10 |
4.2647 |
2.8535 |
2.1927 |
1.1025 |
2.8610 |
4.9589 |
4.4279 |
4.8018 |
1.7908 |
| 1.7761 |
3.1136 |
2.5695 |
| H11 |
4.3160 |
2.8399 |
2.1910 |
1.1018 |
2.7739 |
4.9219 |
4.8721 |
4.5991 |
1.7916 |
1.7761 |
| 2.5592 |
3.1161 |
| H12 |
2.8602 |
2.1457 |
1.1073 |
2.1969 |
3.0941 |
3.7793 |
3.3826 |
2.6164 |
2.5367 |
3.1136 |
2.5592 |
| 1.7603 |
| H13 |
2.7727 |
2.1583 |
1.1066 |
2.2030 |
3.1707 |
3.8187 |
2.6991 |
2.9439 |
2.5426 |
2.5695 |
3.1161 |
1.7603 |
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Maximum atom distance is 5.6699Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
116.027 |
|
C1 |
C2 |
O5 |
121.657 |
|
C2 |
C3 |
C4 |
113.692 |
|
C3 |
C2 |
O5 |
122.315 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
110.015 |
|
C2 |
C1 |
H7 |
109.220 |
|
C2 |
C1 |
H8 |
111.109 |
|
C2 |
C3 |
H12 |
107.031 |
|
C2 |
C3 |
H13 |
108.028 |
|
C3 |
C4 |
H9 |
110.579 |
|
C3 |
C4 |
H10 |
110.850 |
|
C3 |
C4 |
H11 |
110.752 |
|
C4 |
C3 |
H12 |
110.896 |
|
C4 |
C3 |
H13 |
111.417 |
|
H6 |
C1 |
H7 |
109.093 |
|
H6 |
C1 |
H8 |
110.190 |
|
H7 |
C1 |
H8 |
107.145 |
|
H9 |
C4 |
H10 |
108.539 |
|
H9 |
C4 |
H11 |
108.663 |
|
H10 |
C4 |
H11 |
107.358 |
|
H12 |
C3 |
H13 |
105.335 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.