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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 C4H6O2 (2,3-Butanedione)
1Ag C2H
1910171554
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 INChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N
MP2/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0798 |
0.7677 |
0.0000 |
|
0.7701 |
0.0518 |
0.0000 |
| C2 |
0.0798 |
-0.7677 |
0.0000 |
|
-0.7701 |
-0.0518 |
0.0000 |
| C3 |
1.1970 |
1.5671 |
0.0000 |
|
1.3410 |
1.4459 |
0.0000 |
| C4 |
-1.1970 |
-1.5671 |
0.0000 |
|
-1.3410 |
-1.4459 |
0.0000 |
| O5 |
-1.1970 |
1.2551 |
0.0000 |
|
1.4402 |
-0.9664 |
0.0000 |
| O6 |
1.1970 |
-1.2551 |
0.0000 |
|
-1.4402 |
0.9664 |
0.0000 |
| H7 |
0.9590 |
2.6307 |
0.0000 |
|
2.4295 |
1.3920 |
0.0000 |
| H8 |
-0.9590 |
-2.6307 |
0.0000 |
|
-2.4295 |
-1.3920 |
0.0000 |
| H9 |
1.7956 |
1.3066 |
0.8770 |
|
0.9825 |
1.9915 |
0.8770 |
| H10 |
1.7956 |
1.3066 |
-0.8770 |
|
0.9825 |
1.9915 |
-0.8770 |
| H11 |
-1.7956 |
-1.3066 |
0.8770 |
|
-0.9825 |
-1.9915 |
0.8770 |
| H12 |
-1.7956 |
-1.3066 |
-0.8770 |
|
-0.9825 |
-1.9915 |
-0.8770 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5437 |
1.5064 |
2.5884 |
1.2189 |
2.3921 |
2.1330 |
3.5103 |
2.1393 |
2.1393 |
2.8313 |
2.8313 |
| C2 |
1.5437 |
| 2.5884 |
1.5064 |
2.3921 |
1.2189 |
3.5103 |
2.1330 |
2.8313 |
2.8313 |
2.1393 |
2.1393 |
| C3 |
1.5064 |
2.5884 |
| 3.9440 |
2.4143 |
2.8222 |
1.0899 |
4.7191 |
1.0933 |
1.0933 |
4.2407 |
4.2407 |
| C4 |
2.5884 |
1.5064 |
3.9440 |
| 2.8222 |
2.4143 |
4.7191 |
1.0899 |
4.2407 |
4.2407 |
1.0933 |
1.0933 |
| O5 |
1.2189 |
2.3921 |
2.4143 |
2.8222 |
| 3.4688 |
2.5575 |
3.8931 |
3.1189 |
3.1189 |
2.7730 |
2.7730 |
| O6 |
2.3921 |
1.2189 |
2.8222 |
2.4143 |
3.4688 |
| 3.8931 |
2.5575 |
2.7730 |
2.7730 |
3.1189 |
3.1189 |
| H7 |
2.1330 |
3.5103 |
1.0899 |
4.7191 |
2.5575 |
3.8931 |
| 5.6001 |
1.7951 |
1.7951 |
4.8846 |
4.8846 |
| H8 |
3.5103 |
2.1330 |
4.7191 |
1.0899 |
3.8931 |
2.5575 |
5.6001 |
| 4.8846 |
4.8846 |
1.7951 |
1.7951 |
| H9 |
2.1393 |
2.8313 |
1.0933 |
4.2407 |
3.1189 |
2.7730 |
1.7951 |
4.8846 |
| 1.7540 |
4.4414 |
4.7752 |
| H10 |
2.1393 |
2.8313 |
1.0933 |
4.2407 |
3.1189 |
2.7730 |
1.7951 |
4.8846 |
1.7540 |
| 4.7752 |
4.4414 |
| H11 |
2.8313 |
2.1393 |
4.2407 |
1.0933 |
2.7730 |
3.1189 |
4.8846 |
1.7951 |
4.4414 |
4.7752 |
| 1.7540 |
| H12 |
2.8313 |
2.1393 |
4.2407 |
1.0933 |
2.7730 |
3.1189 |
4.8846 |
1.7951 |
4.7752 |
4.4414 |
1.7540 |
|
Maximum atom distance is 5.6001Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.117 |
|
C1 |
C2 |
O6 |
119.502 |
|
C2 |
C1 |
C3 |
116.117 |
|
C2 |
C1 |
O5 |
119.502 |
|
C3 |
C1 |
O5 |
124.381 |
|
C4 |
C2 |
O6 |
124.381 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.434 |
|
C1 |
C3 |
H9 |
109.730 |
|
C1 |
C3 |
H10 |
109.730 |
|
C2 |
C4 |
H8 |
109.434 |
|
C2 |
C4 |
H11 |
109.730 |
|
C2 |
C4 |
H12 |
109.730 |
|
H7 |
C3 |
H9 |
110.618 |
|
H7 |
C3 |
H10 |
110.618 |
|
H8 |
C4 |
H11 |
110.618 |
|
H8 |
C4 |
H12 |
110.618 |
|
H9 |
C3 |
H10 |
106.674 |
|
H11 |
C4 |
H12 |
106.674 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.