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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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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 |
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Maximum atom distance is 5.6272Å
between atoms H3 and H7.
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.