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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
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.
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.