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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
MP2/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.9171 |
-0.5220 |
0.0491 |
|
-1.9382 |
-0.4381 |
0.0433 |
| C2 |
0.5372 |
0.1568 |
-0.0263 |
|
-0.5298 |
0.1803 |
-0.0261 |
| C3 |
-0.6953 |
-0.7729 |
-0.0843 |
|
0.6611 |
-0.8021 |
-0.0879 |
| C4 |
-2.0501 |
-0.0217 |
0.0680 |
|
2.0471 |
-0.1116 |
0.0708 |
| O5 |
0.4223 |
1.4243 |
-0.0314 |
|
-0.3596 |
1.4416 |
-0.0235 |
| H6 |
2.7076 |
0.2004 |
-0.2082 |
|
-2.6959 |
0.3197 |
-0.2109 |
| H7 |
2.0889 |
-0.8878 |
1.0793 |
|
-2.1275 |
-0.8020 |
1.0710 |
| H8 |
1.9638 |
-1.3918 |
-0.6299 |
|
-2.0217 |
-1.3010 |
-0.6409 |
| H9 |
-2.8891 |
-0.7381 |
0.0158 |
|
2.8541 |
-0.8636 |
0.0155 |
| H10 |
-2.0955 |
0.5077 |
1.0352 |
|
2.1139 |
0.4096 |
1.0411 |
| H11 |
-2.1710 |
0.7291 |
-0.7304 |
|
2.2020 |
0.6378 |
-0.7229 |
| H12 |
-0.6576 |
-1.3114 |
-1.0540 |
|
0.6015 |
-1.3326 |
-1.0608 |
| H13 |
-0.5786 |
-1.5439 |
0.7038 |
|
0.5094 |
-1.5718 |
0.6955 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5397 |
2.6279 |
3.9987 |
2.4555 |
1.1014 |
1.1065 |
1.1044 |
4.8112 |
4.2583 |
4.3458 |
2.9102 |
2.7751 |
| C2 |
1.5397 |
|
1.5450 |
2.5952 |
1.2727 |
2.1785 |
2.1728 |
2.1904 |
3.5415 |
2.8602 |
2.8561 |
2.1539 |
2.1612 |
| C3 |
2.6279 |
1.5450 |
|
1.5566 |
2.4658 |
3.5416 |
3.0198 |
2.7842 |
2.1964 |
2.2031 |
2.2025 |
1.1097 |
1.1087 |
| C4 |
3.9987 |
2.5952 |
1.5566 |
| 2.8660 |
4.7710 |
4.3479 |
4.2984 |
1.1045 |
1.1035 |
1.1026 |
2.2048 |
2.2106 |
| O5 |
2.4555 |
1.2727 |
2.4658 |
2.8660 |
| 2.5985 |
3.0589 |
3.2658 |
3.9552 |
2.8839 |
2.7744 |
3.1138 |
3.2176 |
| H6 |
1.1014 |
2.1785 |
3.5416 |
4.7710 |
2.5985 |
| 1.7957 |
1.8073 |
5.6793 |
4.9709 |
4.9349 |
3.7849 |
3.8306 |
| H7 |
1.1065 |
2.1728 |
3.0198 |
4.3479 |
3.0589 |
1.7957 |
| 1.7863 |
5.0925 |
4.4111 |
4.9026 |
3.5033 |
2.7725 |
| H8 |
1.1044 |
2.1904 |
2.7842 |
4.2984 |
3.2658 |
1.8073 |
1.7863 |
| 4.9392 |
4.7810 |
4.6481 |
2.6567 |
2.8750 |
| H9 |
4.8112 |
3.5415 |
2.1964 |
1.1045 |
3.9552 |
5.6793 |
5.0925 |
4.9392 |
| 1.7947 |
1.7958 |
2.5402 |
2.5419 |
| H10 |
4.2583 |
2.8602 |
2.2031 |
1.1035 |
2.8839 |
4.9709 |
4.4111 |
4.7810 |
1.7947 |
| 1.7810 |
3.1210 |
2.5729 |
| H11 |
4.3458 |
2.8561 |
2.2025 |
1.1026 |
2.7744 |
4.9349 |
4.9026 |
4.6481 |
1.7958 |
1.7810 |
| 2.5610 |
3.1240 |
| H12 |
2.9102 |
2.1539 |
1.1097 |
2.2048 |
3.1138 |
3.7849 |
3.5033 |
2.6567 |
2.5402 |
3.1210 |
2.5610 |
| 1.7749 |
| H13 |
2.7751 |
2.1612 |
1.1087 |
2.2106 |
3.2176 |
3.8306 |
2.7725 |
2.8750 |
2.5419 |
2.5729 |
3.1240 |
1.7749 |
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Maximum atom distance is 5.6793Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
116.837 |
|
C1 |
C2 |
O5 |
121.348 |
|
C2 |
C3 |
C4 |
113.591 |
|
C3 |
C2 |
O5 |
121.814 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
110.034 |
|
C2 |
C1 |
H7 |
109.295 |
|
C2 |
C1 |
H8 |
110.795 |
|
C2 |
C3 |
H12 |
107.319 |
|
C2 |
C3 |
H13 |
107.924 |
|
C3 |
C4 |
H9 |
110.088 |
|
C3 |
C4 |
H10 |
110.675 |
|
C3 |
C4 |
H11 |
110.680 |
|
C4 |
C3 |
H12 |
110.443 |
|
C4 |
C3 |
H13 |
110.956 |
|
H6 |
C1 |
H7 |
108.842 |
|
H6 |
C1 |
H8 |
110.034 |
|
H7 |
C1 |
H8 |
107.786 |
|
H9 |
C4 |
H10 |
108.749 |
|
H9 |
C4 |
H11 |
108.913 |
|
H10 |
C4 |
H11 |
107.669 |
|
H12 |
C3 |
H13 |
106.272 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.