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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
B3LYPultrafine/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0829 |
0.7728 |
0.0000 |
|
0.7423 |
-0.2304 |
0.0000 |
| C2 |
0.0829 |
-0.7728 |
0.0000 |
|
-0.7423 |
0.2304 |
0.0000 |
| C3 |
1.1883 |
1.5806 |
0.0000 |
|
1.7802 |
0.8610 |
0.0000 |
| C4 |
-1.1883 |
-1.5806 |
0.0000 |
|
-1.7802 |
-0.8610 |
0.0000 |
| O5 |
-1.1883 |
1.2549 |
0.0000 |
|
1.0020 |
-1.4081 |
0.0000 |
| O6 |
1.1883 |
-1.2549 |
0.0000 |
|
-1.0020 |
1.4081 |
0.0000 |
| H7 |
0.9427 |
2.6389 |
0.0000 |
|
2.7712 |
0.4158 |
0.0000 |
| H8 |
-0.9427 |
-2.6389 |
0.0000 |
|
-2.7712 |
-0.4158 |
0.0000 |
| H9 |
1.7918 |
1.3310 |
0.8733 |
|
1.6517 |
1.5013 |
0.8733 |
| H10 |
1.7918 |
1.3310 |
-0.8733 |
|
1.6517 |
1.5013 |
-0.8733 |
| H11 |
-1.7918 |
-1.3310 |
0.8733 |
|
-1.6517 |
-1.5013 |
0.8733 |
| H12 |
-1.7918 |
-1.3310 |
-0.8733 |
|
-1.6517 |
-1.5013 |
-0.8733 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5545 |
1.5062 |
2.6001 |
1.2060 |
2.3932 |
2.1294 |
3.5184 |
2.1421 |
2.1421 |
2.8477 |
2.8477 |
| C2 |
1.5545 |
| 2.6001 |
1.5062 |
2.3932 |
1.2060 |
3.5184 |
2.1294 |
2.8477 |
2.8477 |
2.1421 |
2.1421 |
| C3 |
1.5062 |
2.6001 |
| 3.9550 |
2.3989 |
2.8355 |
1.0865 |
4.7271 |
1.0905 |
1.0905 |
4.2569 |
4.2569 |
| C4 |
2.6001 |
1.5062 |
3.9550 |
| 2.8355 |
2.3989 |
4.7271 |
1.0865 |
4.2569 |
4.2569 |
1.0905 |
1.0905 |
| O5 |
1.2060 |
2.3932 |
2.3989 |
2.8355 |
| 3.4565 |
2.5410 |
3.9016 |
3.1064 |
3.1064 |
2.7953 |
2.7953 |
| O6 |
2.3932 |
1.2060 |
2.8355 |
2.3989 |
3.4565 |
| 3.9016 |
2.5410 |
2.7953 |
2.7953 |
3.1064 |
3.1064 |
| H7 |
2.1294 |
3.5184 |
1.0865 |
4.7271 |
2.5410 |
3.9016 |
| 5.6045 |
1.7873 |
1.7873 |
4.8991 |
4.8991 |
| H8 |
3.5184 |
2.1294 |
4.7271 |
1.0865 |
3.9016 |
2.5410 |
5.6045 |
| 4.8991 |
4.8991 |
1.7873 |
1.7873 |
| H9 |
2.1421 |
2.8477 |
1.0905 |
4.2569 |
3.1064 |
2.7953 |
1.7873 |
4.8991 |
| 1.7466 |
4.4642 |
4.7937 |
| H10 |
2.1421 |
2.8477 |
1.0905 |
4.2569 |
3.1064 |
2.7953 |
1.7873 |
4.8991 |
1.7466 |
| 4.7937 |
4.4642 |
| H11 |
2.8477 |
2.1421 |
4.2569 |
1.0905 |
2.7953 |
3.1064 |
4.8991 |
1.7873 |
4.4642 |
4.7937 |
| 1.7466 |
| H12 |
2.8477 |
2.1421 |
4.2569 |
1.0905 |
2.7953 |
3.1064 |
4.8991 |
1.7873 |
4.7937 |
4.4642 |
1.7466 |
|
Maximum atom distance is 5.6045Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.312 |
|
C1 |
C2 |
O6 |
119.682 |
|
C2 |
C1 |
C3 |
116.312 |
|
C2 |
C1 |
O5 |
119.682 |
|
C3 |
C1 |
O5 |
124.006 |
|
C4 |
C2 |
O6 |
124.006 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.366 |
|
C1 |
C3 |
H9 |
110.140 |
|
C1 |
C3 |
H10 |
110.140 |
|
C2 |
C4 |
H8 |
109.366 |
|
C2 |
C4 |
H11 |
110.140 |
|
C2 |
C4 |
H12 |
110.140 |
|
H7 |
C3 |
H9 |
110.370 |
|
H7 |
C3 |
H10 |
110.370 |
|
H8 |
C4 |
H11 |
110.370 |
|
H8 |
C4 |
H12 |
110.370 |
|
H9 |
C3 |
H10 |
106.422 |
|
H11 |
C4 |
H12 |
106.422 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.