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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)
1910171554
HF/Def2TZVPP
Point group is Ci
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0212 |
0.0000 |
-0.7704 |
|
0.0070 |
0.7704 |
0.0201 |
| C2 |
-0.0212 |
-0.0000 |
0.7704 |
|
-0.0070 |
-0.7704 |
-0.0201 |
| C3 |
1.3639 |
-0.0001 |
-1.4290 |
|
0.4517 |
1.4289 |
1.2870 |
| C4 |
-1.3639 |
0.0001 |
1.4290 |
|
-0.4517 |
-1.4289 |
-1.2870 |
| O5 |
-1.0055 |
-0.0000 |
-1.3630 |
|
-0.3330 |
1.3630 |
-0.9487 |
| O6 |
1.0055 |
0.0000 |
1.3630 |
|
0.3330 |
-1.3630 |
0.9487 |
| H7 |
1.9301 |
0.8647 |
-1.1076 |
|
-0.1768 |
1.1075 |
2.1076 |
| H8 |
-1.9301 |
-0.8647 |
1.1076 |
|
0.1768 |
-1.1075 |
-2.1076 |
| H9 |
1.9301 |
-0.8646 |
-1.1073 |
|
1.4550 |
1.1072 |
1.5350 |
| H10 |
1.2530 |
-0.0003 |
-2.5009 |
|
0.4152 |
2.5008 |
1.1824 |
| H11 |
-1.9301 |
0.8646 |
1.1073 |
|
-1.4550 |
-1.1072 |
-1.5350 |
| H12 |
-1.2530 |
0.0003 |
2.5009 |
|
-0.4152 |
-2.5008 |
-1.1824 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5415 |
1.4955 |
2.5992 |
1.1854 |
2.3495 |
2.1225 |
2.8429 |
2.1225 |
2.1241 |
2.8427 |
3.5107 |
| C2 |
1.5415 |
| 2.5992 |
1.4955 |
2.3495 |
1.1854 |
2.8429 |
2.1225 |
2.8427 |
3.5107 |
2.1225 |
2.1241 |
| C3 |
1.4955 |
2.5992 |
| 3.9507 |
2.3703 |
2.8149 |
1.0824 |
4.2464 |
1.0824 |
1.0776 |
4.2463 |
4.7214 |
| C4 |
2.5992 |
1.4955 |
3.9507 |
| 2.8149 |
2.3703 |
4.2464 |
1.0824 |
4.2463 |
4.7214 |
1.0824 |
1.0776 |
| O5 |
1.1854 |
2.3495 |
2.3703 |
2.8149 |
| 3.3875 |
3.0709 |
2.7761 |
3.0710 |
2.5290 |
2.7757 |
3.8718 |
| O6 |
2.3495 |
1.1854 |
2.8149 |
2.3703 |
3.3875 |
| 2.7761 |
3.0709 |
2.7757 |
3.8718 |
3.0710 |
2.5290 |
| H7 |
2.1225 |
2.8429 |
1.0824 |
4.2464 |
3.0709 |
2.7761 |
| 4.7748 |
1.7293 |
1.7741 |
4.4505 |
4.8888 |
| H8 |
2.8429 |
2.1225 |
4.2464 |
1.0824 |
2.7761 |
3.0709 |
4.7748 |
| 4.4505 |
4.8888 |
1.7293 |
1.7741 |
| H9 |
2.1225 |
2.8427 |
1.0824 |
4.2463 |
3.0710 |
2.7757 |
1.7293 |
4.4505 |
| 1.7741 |
4.7745 |
4.8887 |
| H10 |
2.1241 |
3.5107 |
1.0776 |
4.7214 |
2.5290 |
3.8718 |
1.7741 |
4.8888 |
1.7741 |
| 4.8887 |
5.5944 |
| H11 |
2.8427 |
2.1225 |
4.2463 |
1.0824 |
2.7757 |
3.0710 |
4.4505 |
1.7293 |
4.7745 |
4.8887 |
| 1.7741 |
| H12 |
3.5107 |
2.1241 |
4.7214 |
1.0776 |
3.8718 |
2.5290 |
4.8888 |
1.7741 |
4.8887 |
5.5944 |
1.7741 |
|
Maximum atom distance is 5.5944Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
117.703 |
|
C1 |
C2 |
O6 |
118.415 |
|
C2 |
C1 |
C3 |
117.703 |
|
C2 |
C1 |
O5 |
118.415 |
|
C3 |
C1 |
O5 |
123.882 |
|
C4 |
C2 |
O6 |
123.882 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.808 |
|
C1 |
C3 |
H9 |
109.807 |
|
C1 |
C3 |
H10 |
110.225 |
|
C2 |
C4 |
H8 |
109.808 |
|
C2 |
C4 |
H11 |
109.807 |
|
C2 |
C4 |
H12 |
110.225 |
|
H7 |
C3 |
H9 |
106.033 |
|
H7 |
C3 |
H10 |
110.442 |
|
H8 |
C4 |
H11 |
106.033 |
|
H8 |
C4 |
H12 |
110.442 |
|
H9 |
C3 |
H10 |
110.442 |
|
H11 |
C4 |
H12 |
110.442 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.