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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
HF/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0835 |
0.7662 |
0.0000 |
|
-0.1977 |
0.7449 |
0.0000 |
| C2 |
0.0835 |
-0.7662 |
0.0000 |
|
0.1977 |
-0.7449 |
0.0000 |
| C3 |
1.1748 |
1.5864 |
0.0000 |
|
0.9231 |
1.7449 |
0.0000 |
| C4 |
-1.1748 |
-1.5864 |
0.0000 |
|
-0.9231 |
-1.7449 |
0.0000 |
| O5 |
-1.1748 |
1.2267 |
0.0000 |
|
-1.3459 |
1.0363 |
0.0000 |
| O6 |
1.1748 |
-1.2267 |
0.0000 |
|
1.3459 |
-1.0363 |
0.0000 |
| H7 |
0.9161 |
2.6338 |
0.0000 |
|
0.5100 |
2.7416 |
0.0000 |
| H8 |
-0.9161 |
-2.6338 |
0.0000 |
|
-0.5100 |
-2.7416 |
0.0000 |
| H9 |
1.7730 |
1.3455 |
0.8697 |
|
1.5507 |
1.5967 |
0.8697 |
| H10 |
1.7730 |
1.3455 |
-0.8697 |
|
1.5507 |
1.5967 |
-0.8697 |
| H11 |
-1.7730 |
-1.3455 |
0.8697 |
|
-1.5507 |
-1.5967 |
0.8697 |
| H12 |
-1.7730 |
-1.3455 |
-0.8697 |
|
-1.5507 |
-1.5967 |
-0.8697 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5415 |
1.5021 |
2.5934 |
1.1845 |
2.3570 |
2.1183 |
3.5004 |
2.1305 |
2.1305 |
2.8408 |
2.8408 |
| C2 |
1.5415 |
| 2.5934 |
1.5021 |
2.3570 |
1.1845 |
3.5004 |
2.1183 |
2.8408 |
2.8408 |
2.1305 |
2.1305 |
| C3 |
1.5021 |
2.5934 |
| 3.9481 |
2.3771 |
2.8131 |
1.0789 |
4.7098 |
1.0827 |
1.0827 |
4.2476 |
4.2476 |
| C4 |
2.5934 |
1.5021 |
3.9481 |
| 2.8131 |
2.3771 |
4.7098 |
1.0789 |
4.2476 |
4.2476 |
1.0827 |
1.0827 |
| O5 |
1.1845 |
2.3570 |
2.3771 |
2.8131 |
| 3.3972 |
2.5203 |
3.8692 |
3.0758 |
3.0758 |
2.7804 |
2.7804 |
| O6 |
2.3570 |
1.1845 |
2.8131 |
2.3771 |
3.3972 |
| 3.8692 |
2.5203 |
2.7804 |
2.7804 |
3.0758 |
3.0758 |
| H7 |
2.1183 |
3.5004 |
1.0789 |
4.7098 |
2.5203 |
3.8692 |
| 5.5772 |
1.7749 |
1.7749 |
4.8809 |
4.8809 |
| H8 |
3.5004 |
2.1183 |
4.7098 |
1.0789 |
3.8692 |
2.5203 |
5.5772 |
| 4.8809 |
4.8809 |
1.7749 |
1.7749 |
| H9 |
2.1305 |
2.8408 |
1.0827 |
4.2476 |
3.0758 |
2.7804 |
1.7749 |
4.8809 |
| 1.7393 |
4.4516 |
4.7793 |
| H10 |
2.1305 |
2.8408 |
1.0827 |
4.2476 |
3.0758 |
2.7804 |
1.7749 |
4.8809 |
1.7393 |
| 4.7793 |
4.4516 |
| H11 |
2.8408 |
2.1305 |
4.2476 |
1.0827 |
2.7804 |
3.0758 |
4.8809 |
1.7749 |
4.4516 |
4.7793 |
| 1.7393 |
| H12 |
2.8408 |
2.1305 |
4.2476 |
1.0827 |
2.7804 |
3.0758 |
4.8809 |
1.7749 |
4.7793 |
4.4516 |
1.7393 |
|
Maximum atom distance is 5.5772Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.874 |
|
C1 |
C2 |
O6 |
119.102 |
|
C2 |
C1 |
C3 |
116.874 |
|
C2 |
C1 |
O5 |
119.102 |
|
C3 |
C1 |
O5 |
124.024 |
|
C4 |
C2 |
O6 |
124.024 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.222 |
|
C1 |
C3 |
H9 |
109.963 |
|
C1 |
C3 |
H10 |
109.963 |
|
C2 |
C4 |
H8 |
109.222 |
|
C2 |
C4 |
H11 |
109.963 |
|
C2 |
C4 |
H12 |
109.963 |
|
H7 |
C3 |
H9 |
110.392 |
|
H7 |
C3 |
H10 |
110.392 |
|
H8 |
C4 |
H11 |
110.392 |
|
H8 |
C4 |
H12 |
110.392 |
|
H9 |
C3 |
H10 |
106.887 |
|
H11 |
C4 |
H12 |
106.887 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.