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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

PBEPBE/6-311+G(3df,2p)


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
C1 -1.8899 -0.5722 0.0001
H2 -1.8528 -1.2368 0.8755
H3 -2.8136 0.0138 0.0002
H4 -1.8532 -1.2371 -0.8750
C5 1.8899 0.5722 0.0002
H6 1.8527 1.2371 0.8754
H7 2.8136 -0.0138 0.0005
H8 1.8532 1.2368 -0.8752
C9 0.6994 -0.3443 -0.0000
O10 0.7679 -1.5610 -0.0000
C11 -0.6994 0.3443 -0.0004
O12 -0.7679 1.5610 -0.0001
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 O10 C11 O12
C1 1.0997 1.0940 1.0997 3.9492 4.2482 4.7365 4.2485 2.5993 2.8357 1.5024 2.4103
H2 1.0997 1.8037 1.7506 4.2481 4.4554 4.9026 4.7873 2.8420 2.7820 2.1441 3.1259
H3 1.0940 1.8037 1.8037 4.7365 4.9027 5.6272 4.9032 3.5312 3.9124 2.1398 2.5649
H4 1.0997 1.7506 1.8037 4.2486 4.7874 4.9032 4.4562 2.8423 2.7822 2.1441 3.1261
C5 3.9492 4.2481 4.7365 4.2486 1.0997 1.0940 1.0997 1.5024 2.4103 2.5993 2.8357
H6 4.2482 4.4554 4.9027 4.7874 1.0997 1.8037 1.7506 2.1441 3.1261 2.8421 2.7819
H7 4.7365 4.9026 5.6272 4.9032 1.0940 1.8037 1.8037 2.1398 2.5649 3.5312 3.9124
H8 4.2485 4.7873 4.9032 4.4562 1.0997 1.7506 1.8037 2.1441 3.1259 2.8422 2.7822
C9 2.5993 2.8420 3.5312 2.8423 1.5024 2.1441 2.1398 2.1441 1.2186 1.5592 2.4048
O10 2.8357 2.7820 3.9124 2.7822 2.4103 3.1261 2.5649 3.1259 1.2186 2.4048 3.4792
C11 1.5024 2.1441 2.1398 2.1441 2.5993 2.8421 3.5312 2.8422 1.5592 2.4048 1.2186
O12 2.4103 3.1259 2.5649 3.1261 2.8357 2.7819 3.9124 2.7822 2.4048 3.4792 1.2186
Maximum atom distance is 5.6272Å between atoms H3 and H7.
picture of 2,3-Butanedione
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 37.256 C1 C2 O6 72.092
C2 C1 C3 110.620 C2 C1 O5 98.210
C3 C1 O5 130.759 C4 C2 O6 90.016
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 32.113 C1 C3 H9 26.574
C1 C3 H10 8.659 C2 C4 H8 89.984
C2 C4 H11 65.907 C2 C4 H12 73.731
H7 C3 H9 5.539 H7 C3 H10 23.454
H8 C4 H11 31.015 H8 C4 H12 38.218
H9 C3 H10 17.914 H11 C4 H12 16.019

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