|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C5H8O2 (Acetylacetone)
1910171554
B3LYP/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9937 |
|
-0.0000 |
0.0000 |
0.9937 |
| C2 |
0.0000 |
1.2449 |
0.0970 |
|
1.2350 |
-0.1570 |
0.0970 |
| C3 |
0.0000 |
-1.2449 |
0.0970 |
|
-1.2350 |
0.1570 |
0.0970 |
| C4 |
-1.3520 |
1.7850 |
-0.2954 |
|
1.9412 |
1.1161 |
-0.2954 |
| C5 |
1.3520 |
-1.7850 |
-0.2954 |
|
-1.9412 |
-1.1161 |
-0.2954 |
| O6 |
1.0406 |
1.7301 |
-0.2845 |
|
1.5851 |
-1.2504 |
-0.2845 |
| O7 |
-1.0406 |
-1.7301 |
-0.2845 |
|
-1.5851 |
1.2504 |
-0.2845 |
| H8 |
-0.8963 |
-0.0307 |
1.6124 |
|
0.0825 |
0.8930 |
1.6124 |
| H9 |
0.8963 |
0.0307 |
1.6124 |
|
-0.0825 |
-0.8930 |
1.6124 |
| H10 |
-1.2430 |
2.5599 |
-1.0514 |
|
2.6961 |
0.9103 |
-1.0514 |
| H11 |
-1.9902 |
0.9770 |
-0.6621 |
|
1.2201 |
1.8511 |
-0.6621 |
| H12 |
-1.8461 |
2.2036 |
0.5865 |
|
2.4188 |
1.5535 |
0.5865 |
| H13 |
1.2430 |
-2.5599 |
-1.0514 |
|
-2.6961 |
-0.9103 |
-1.0514 |
| H14 |
1.9902 |
-0.9770 |
-0.6621 |
|
-1.2201 |
-1.8511 |
-0.6621 |
| H15 |
1.8461 |
-2.2036 |
0.5865 |
|
-2.4188 |
-1.5535 |
0.5865 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5342 |
1.5342 |
2.5838 |
2.5838 |
2.3895 |
2.3895 |
1.0895 |
1.0895 |
3.5043 |
2.7671 |
2.9034 |
3.5043 |
2.7671 |
2.9034 |
| C2 |
1.5342 |
| 2.4898 |
1.5078 |
3.3410 |
1.2099 |
3.1748 |
2.1742 |
2.1387 |
2.1431 |
2.1468 |
2.1370 |
4.1641 |
3.0780 |
3.9421 |
| C3 |
1.5342 |
2.4898 |
| 3.3410 |
1.5078 |
3.1748 |
1.2099 |
2.1387 |
2.1742 |
4.1641 |
3.0780 |
3.9421 |
2.1431 |
2.1468 |
2.1370 |
| C4 |
2.5838 |
1.5078 |
3.3410 |
| 4.4784 |
2.3932 |
3.5289 |
2.6729 |
3.4310 |
1.0880 |
1.0930 |
1.0942 |
5.1169 |
4.3512 |
5.1879 |
| C5 |
2.5838 |
3.3410 |
1.5078 |
4.4784 |
| 3.5289 |
2.3932 |
3.4310 |
2.6729 |
5.1169 |
4.3512 |
5.1879 |
1.0880 |
1.0930 |
1.0942 |
| O6 |
2.3895 |
1.2099 |
3.1748 |
2.3932 |
3.5289 |
| 4.0379 |
3.2327 |
2.5509 |
2.5478 |
3.1457 |
3.0521 |
4.3627 |
2.8936 |
4.1088 |
| O7 |
2.3895 |
3.1748 |
1.2099 |
3.5289 |
2.3932 |
4.0379 |
| 2.5509 |
3.2327 |
4.3627 |
2.8936 |
4.1088 |
2.5478 |
3.1457 |
3.0521 |
| H8 |
1.0895 |
2.1742 |
2.1387 |
2.6729 |
3.4310 |
3.2327 |
2.5509 |
| 1.7936 |
3.7319 |
2.7176 |
2.6356 |
4.2507 |
3.7948 |
3.6461 |
| H9 |
1.0895 |
2.1387 |
2.1742 |
3.4310 |
2.6729 |
2.5509 |
3.2327 |
1.7936 |
| 4.2507 |
3.7948 |
3.6461 |
3.7319 |
2.7176 |
2.6356 |
| H10 |
3.5043 |
2.1431 |
4.1641 |
1.0880 |
5.1169 |
2.5478 |
4.3627 |
3.7319 |
4.2507 |
| 1.7931 |
1.7814 |
5.6913 |
4.8077 |
5.9089 |
| H11 |
2.7671 |
2.1468 |
3.0780 |
1.0930 |
4.3512 |
3.1457 |
2.8936 |
2.7176 |
3.7948 |
1.7931 |
| 1.7563 |
4.8077 |
4.4341 |
5.1373 |
| H12 |
2.9034 |
2.1370 |
3.9421 |
1.0942 |
5.1879 |
3.0521 |
4.1088 |
2.6356 |
3.6461 |
1.7814 |
1.7563 |
| 5.9089 |
5.1373 |
5.7494 |
| H13 |
3.5043 |
4.1641 |
2.1431 |
5.1169 |
1.0880 |
4.3627 |
2.5478 |
4.2507 |
3.7319 |
5.6913 |
4.8077 |
5.9089 |
| 1.7931 |
1.7814 |
| H14 |
2.7671 |
3.0780 |
2.1468 |
4.3512 |
1.0930 |
2.8936 |
3.1457 |
3.7948 |
2.7176 |
4.8077 |
4.4341 |
5.1373 |
1.7931 |
| 1.7563 |
| H15 |
2.9034 |
3.9421 |
2.1370 |
5.1879 |
1.0942 |
4.1088 |
3.0521 |
3.6461 |
2.6356 |
5.9089 |
5.1373 |
5.7494 |
1.7814 |
1.7563 |
|
Maximum atom distance is 5.9089Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.280 |
|
C1 |
C2 |
O6 |
120.644 |
|
C1 |
C3 |
C5 |
116.280 |
|
C1 |
C3 |
O7 |
120.644 |
|
C2 |
C1 |
C3 |
108.471 |
|
C4 |
C2 |
O6 |
123.057 |
|
C5 |
C3 |
O7 |
123.057 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
110.780 |
|
C2 |
C1 |
H9 |
108.001 |
|
C2 |
C4 |
H10 |
110.249 |
|
C2 |
C4 |
H11 |
110.247 |
|
C2 |
C4 |
H12 |
109.400 |
|
C3 |
C1 |
H8 |
108.001 |
|
C3 |
C1 |
H9 |
110.780 |
|
C3 |
C5 |
H13 |
110.249 |
|
C3 |
C5 |
H14 |
110.247 |
|
C3 |
C5 |
H15 |
109.400 |
|
H8 |
C1 |
H9 |
110.793 |
|
H10 |
C4 |
H11 |
110.600 |
|
H10 |
C4 |
H12 |
109.442 |
|
H11 |
C4 |
H12 |
106.833 |
|
H13 |
C5 |
H14 |
110.600 |
|
H13 |
C5 |
H15 |
109.442 |
|
H14 |
C5 |
H15 |
106.833 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.