return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H6O2 (2,3-Butanedione) 1Ag C2H

1910171554
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 INChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N

PBEPBE/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0794 0.7735 0.0000   0.7747 0.0664 0.0000
C2 0.0794 -0.7735 0.0000   -0.7747 -0.0664 0.0000
C3 1.2015 1.5693 0.0000   1.3175 1.4733 0.0000
C4 -1.2015 -1.5693 0.0000   -1.3175 -1.4733 0.0000
O5 -1.2015 1.2667 0.0000   1.4687 -0.9440 0.0000
O6 1.2015 -1.2667 0.0000   -1.4687 0.9440 0.0000
H7 0.9760 2.6498 0.0000   2.4211 1.4534 0.0000
H8 -0.9760 -2.6498 0.0000   -2.4211 -1.4534 0.0000
H9 1.8165 1.2974 0.8823   0.9355 2.0267 0.8823
H10 1.8165 1.2974 -0.8823   0.9355 2.0267 -0.8823
H11 -1.8165 -1.2974 0.8823   -0.9355 -2.0267 0.8823
H12 -1.8165 -1.2974 -0.8823   -0.9355 -2.0267 -0.8823
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5551 1.5080 2.5977 1.2258 2.4090 2.1527 3.5387 2.1557 2.1557 2.8433 2.8433
C2 1.5551 2.5977 1.5080 2.4090 1.2258 3.5387 2.1527 2.8433 2.8433 2.1557 2.1557
C3 1.5080 2.5977 3.9530 2.4221 2.8360 1.1037 4.7479 1.1093 1.1093 4.2550 4.2550
C4 2.5977 1.5080 3.9530 2.8360 2.4221 4.7479 1.1037 4.2550 4.2550 1.1093 1.1093
O5 1.2258 2.4090 2.4221 2.8360 3.4918 2.5796 3.9230 3.1445 3.1445 2.7805 2.7805
O6 2.4090 1.2258 2.8360 2.4221 3.4918 3.9230 2.5796 2.7805 2.7805 3.1445 3.1445
H7 2.1527 3.5387 1.1037 4.7479 2.5796 3.9230 5.6476 1.8204 1.8204 4.9149 4.9149
H8 3.5387 2.1527 4.7479 1.1037 3.9230 2.5796 5.6476 4.9149 4.9149 1.8204 1.8204
H9 2.1557 2.8433 1.1093 4.2550 3.1445 2.7805 1.8204 4.9149 1.7646 4.4644 4.8005
H10 2.1557 2.8433 1.1093 4.2550 3.1445 2.7805 1.8204 4.9149 1.7646 4.8005 4.4644
H11 2.8433 2.1557 4.2550 1.1093 2.7805 3.1445 4.9149 1.8204 4.4644 4.8005 1.7646
H12 2.8433 2.1557 4.2550 1.1093 2.7805 3.1445 4.9149 1.8204 4.8005 4.4644 1.7646
Maximum atom distance is 5.6476Å between atoms H7 and H8.
picture of 2,3-Butanedione
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 115.996 C1 C2 O6 119.584
C2 C1 C3 115.996 C2 C1 O5 119.584
C3 C1 O5 124.420 C4 C2 O6 124.420
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 110.060 C1 C3 H9 109.965
C1 C3 H10 109.965 C2 C4 H8 110.060
C2 C4 H11 109.965 C2 C4 H12 109.965
H7 C3 H9 110.689 H7 C3 H10 110.689
H8 C4 H11 110.689 H8 C4 H12 110.689
H9 C3 H10 105.380 H11 C4 H12 105.380

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.