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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 C5H8O2 (Acetylacetone)
1A C2
1910171554
InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 INChIKey=YRKCREAYFQTBPV-UHFFFAOYSA-N
QCISD/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0264 |
|
-0.0000 |
0.0000 |
1.0264 |
| C2 |
0.0000 |
1.2233 |
0.1059 |
|
1.2131 |
-0.1580 |
0.1059 |
| C3 |
0.0000 |
-1.2233 |
0.1059 |
|
-1.2131 |
0.1580 |
0.1059 |
| C4 |
-1.3640 |
1.7259 |
-0.3074 |
|
1.5352 |
-1.5755 |
-0.3074 |
| C5 |
1.3640 |
-1.7259 |
-0.3074 |
|
-1.5352 |
1.5755 |
-0.3074 |
| O6 |
1.0380 |
1.7015 |
-0.2917 |
|
1.8213 |
0.8095 |
-0.2917 |
| O7 |
-1.0380 |
-1.7015 |
-0.2917 |
|
-1.8213 |
-0.8095 |
-0.2917 |
| H8 |
-0.8996 |
-0.0294 |
1.6422 |
|
-0.1454 |
-0.8883 |
1.6422 |
| H9 |
0.8996 |
0.0294 |
1.6422 |
|
0.1454 |
0.8883 |
1.6422 |
| H10 |
-1.2677 |
2.4768 |
-1.0904 |
|
2.2923 |
-1.5770 |
-1.0904 |
| H11 |
-1.9728 |
0.8842 |
-0.6495 |
|
0.6220 |
-2.0705 |
-0.6495 |
| H12 |
-1.8696 |
2.1594 |
0.5607 |
|
1.8998 |
-2.1328 |
0.5607 |
| H13 |
1.2677 |
-2.4768 |
-1.0904 |
|
-2.2923 |
1.5770 |
-1.0904 |
| H14 |
1.9728 |
-0.8842 |
-0.6495 |
|
-0.6220 |
2.0705 |
-0.6495 |
| H15 |
1.8696 |
-2.1594 |
0.5607 |
|
-1.8998 |
2.1328 |
0.5607 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5309 |
1.5309 |
2.5726 |
2.5726 |
2.3895 |
2.3895 |
1.0906 |
1.0906 |
3.4960 |
2.7354 |
2.8940 |
3.4960 |
2.7354 |
2.8940 |
| C2 |
1.5309 |
| 2.4466 |
1.5113 |
3.2755 |
1.2100 |
3.1289 |
2.1769 |
2.1436 |
2.1469 |
2.1395 |
2.1397 |
4.0901 |
2.9840 |
3.8916 |
| C3 |
1.5309 |
2.4466 |
| 3.2755 |
1.5113 |
3.1289 |
1.2100 |
2.1436 |
2.1769 |
4.0901 |
2.9840 |
3.8916 |
2.1469 |
2.1395 |
2.1397 |
| C4 |
2.5726 |
1.5113 |
3.2755 |
| 4.3996 |
2.4022 |
3.4429 |
2.6642 |
3.4355 |
1.0891 |
1.0936 |
1.0942 |
5.0201 |
4.2502 |
5.1288 |
| C5 |
2.5726 |
3.2755 |
1.5113 |
4.3996 |
| 3.4429 |
2.4022 |
3.4355 |
2.6642 |
5.0201 |
4.2502 |
5.1288 |
1.0891 |
1.0936 |
1.0942 |
| O6 |
2.3895 |
1.2100 |
3.1289 |
2.4022 |
3.4429 |
| 3.9862 |
3.2389 |
2.5602 |
2.5603 |
3.1402 |
3.0643 |
4.2601 |
2.7727 |
4.0403 |
| O7 |
2.3895 |
3.1289 |
1.2100 |
3.4429 |
2.4022 |
3.9862 |
| 2.5602 |
3.2389 |
4.2601 |
2.7727 |
4.0403 |
2.5603 |
3.1402 |
3.0643 |
| H8 |
1.0906 |
2.1769 |
2.1436 |
2.6642 |
3.4355 |
3.2389 |
2.5602 |
| 1.8002 |
3.7261 |
2.6904 |
2.6271 |
4.2607 |
3.7727 |
3.6571 |
| H9 |
1.0906 |
2.1436 |
2.1769 |
3.4355 |
2.6642 |
2.5602 |
3.2389 |
1.8002 |
| 4.2607 |
3.7727 |
3.6571 |
3.7261 |
2.6904 |
2.6271 |
| H10 |
3.4960 |
2.1469 |
4.0901 |
1.0891 |
5.0201 |
2.5603 |
4.2601 |
3.7261 |
4.2607 |
| 1.7966 |
1.7858 |
5.5647 |
4.6895 |
5.8363 |
| H11 |
2.7354 |
2.1395 |
2.9840 |
1.0936 |
4.2502 |
3.1402 |
2.7727 |
2.6904 |
3.7727 |
1.7966 |
| 1.7610 |
4.6895 |
4.3238 |
5.0490 |
| H12 |
2.8940 |
2.1397 |
3.8916 |
1.0942 |
5.1288 |
3.0643 |
4.0403 |
2.6271 |
3.6571 |
1.7858 |
1.7610 |
| 5.8363 |
5.0490 |
5.7125 |
| H13 |
3.4960 |
4.0901 |
2.1469 |
5.0201 |
1.0891 |
4.2601 |
2.5603 |
4.2607 |
3.7261 |
5.5647 |
4.6895 |
5.8363 |
| 1.7966 |
1.7858 |
| H14 |
2.7354 |
2.9840 |
2.1395 |
4.2502 |
1.0936 |
2.7727 |
3.1402 |
3.7727 |
2.6904 |
4.6895 |
4.3238 |
5.0490 |
1.7966 |
| 1.7610 |
| H15 |
2.8940 |
3.8916 |
2.1397 |
5.1288 |
1.0942 |
4.0403 |
3.0643 |
3.6571 |
2.6271 |
5.8363 |
5.0490 |
5.7125 |
1.7858 |
1.7610 |
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Maximum atom distance is 5.8363Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
115.479 |
|
C1 |
C2 |
O6 |
120.887 |
|
C1 |
C3 |
C5 |
115.479 |
|
C1 |
C3 |
O7 |
120.887 |
|
C2 |
C1 |
C3 |
106.083 |
|
C4 |
C2 |
O6 |
123.568 |
|
C5 |
C3 |
O7 |
123.568 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.167 |
|
C2 |
C1 |
H9 |
108.538 |
|
C2 |
C4 |
H10 |
110.250 |
|
C2 |
C4 |
H11 |
109.393 |
|
C2 |
C4 |
H12 |
109.377 |
|
C3 |
C1 |
H8 |
108.538 |
|
C3 |
C1 |
H9 |
111.167 |
|
C3 |
C5 |
H13 |
110.250 |
|
C3 |
C5 |
H14 |
109.393 |
|
C3 |
C5 |
H15 |
109.377 |
|
H8 |
C1 |
H9 |
111.239 |
|
H10 |
C4 |
H11 |
110.792 |
|
H10 |
C4 |
H12 |
109.760 |
|
H11 |
C4 |
H12 |
107.209 |
|
H13 |
C5 |
H14 |
110.792 |
|
H13 |
C5 |
H15 |
109.760 |
|
H14 |
C5 |
H15 |
107.209 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.