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	hartrees
Energy at 0K	-342.532579
Energy at 298.15K	-342.541173
HF Energy	-341.795836
Nuclear repulsion energy	294.237387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3060	7.99
2	A	3107	3020	7.18
3	A	3084	2998	2.28
4	A	3046	2961	0.04
5	A	1758	1709	4.02
6	A	1560	1516	18.19
7	A	1558	1515	1.45
8	A	1529	1487	14.30
9	A	1459	1418	6.90
10	A	1288	1253	26.32
11	A	1171	1138	7.68
12	A	1135	1103	1.27
13	A	961	935	2.66
14	A	783	761	0.00
15	A	634	617	1.19
16	A	475	462	6.75
17	A	335	326	0.67
18	A	203	197	0.05
19	A	152	148	0.49
20	A	64	62	5.84
21	B	3153	3065	4.49
22	B	3146	3059	8.22
23	B	3106	3020	1.54
24	B	3045	2961	4.93
25	B	1741	1692	93.53
26	B	1559	1516	2.75
27	B	1555	1511	29.47
28	B	1460	1420	74.10
29	B	1308	1272	40.48
30	B	1197	1164	166.43
31	B	1087	1057	11.47
32	B	1067	1038	0.82
33	B	905	880	16.30
34	B	774	752	3.29
35	B	539	524	15.70
36	B	509	495	7.93
37	B	416	405	0.61
38	B	199	193	0.73
39	B	45	44	10.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.052
C2	0.000	1.233	0.121
C3	0.000	-1.233	0.121
C4	-1.391	1.638	-0.364
C5	1.391	-1.638	-0.364
O6	1.052	1.777	-0.245
O7	-1.052	-1.777	-0.245
H8	-0.905	-0.011	1.669
H9	0.905	0.011	1.669
H10	-1.305	2.359	-1.184
H11	-1.932	0.740	-0.694
H12	-1.954	2.090	0.466
H13	1.305	-2.359	-1.184
H14	1.932	-0.740	-0.694
H15	1.954	-2.090	0.466

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5453	1.5453	2.5730	2.5730	2.4378	2.4378	1.0961	1.0961	3.5018	2.7068	2.9207	3.5018	2.7068	2.9207
C2	1.5453		2.4669	1.5278	3.2270	1.2387	3.2095	2.1832	2.1707	2.1612	2.1544	2.1617	4.0383	2.8793	3.8709
C3	1.5453	2.4669		3.2270	1.5278	3.2095	1.2387	2.1707	2.1832	4.0383	2.8793	3.8709	2.1612	2.1544	2.1617
C4	2.5730	1.5278	3.2270		4.2977	2.4499	3.4333	2.6620	3.4718	1.0955	1.0990	1.1000	4.8901	4.0997	5.0772
C5	2.5730	3.2270	1.5278	4.2977		3.4333	2.4499	3.4718	2.6620	4.8901	4.0997	5.0772	1.0955	1.0990	1.1000
O6	2.4378	1.2387	3.2095	2.4499	3.4333		4.1294	3.2693	2.6081	2.6027	3.1908	3.1047	4.2484	2.7037	4.0339
O7	2.4378	3.2095	1.2387	3.4333	2.4499	4.1294		2.6081	3.2693	4.2484	2.7037	4.0339	2.6027	3.1908	3.1047
H8	1.0961	2.1832	2.1707	2.6620	3.4718	3.2693	2.6081		1.8110	3.7301	2.6835	2.6386	4.3054	3.7639	3.7347
H9	1.0961	2.1707	2.1832	3.4718	2.6620	2.6081	3.2693	1.8110		4.3054	3.7639	3.7347	3.7301	2.6835	2.6386
H10	3.5018	2.1612	4.0383	1.0955	4.8901	2.6027	4.2484	3.7301	4.3054		1.8042	1.7933	5.3912	4.5078	5.7564
H11	2.7068	2.1544	2.8793	1.0990	4.0997	3.1908	2.7037	2.6835	3.7639	1.8042		1.7802	4.5078	4.1382	4.9456
H12	2.9207	2.1617	3.8709	1.1000	5.0772	3.1047	4.0339	2.6386	3.7347	1.7933	1.7802		5.7564	4.9456	5.7229
H13	3.5018	4.0383	2.1612	4.8901	1.0955	4.2484	2.6027	4.3054	3.7301	5.3912	4.5078	5.7564		1.8042	1.7933
H14	2.7068	2.8793	2.1544	4.0997	1.0990	2.7037	3.1908	3.7639	2.6835	4.5078	4.1382	4.9456	1.8042		1.7802
H15	2.9207	3.8709	2.1617	5.0772	1.1000	4.0339	3.1047	3.7347	2.6386	5.7564	4.9456	5.7229	1.7933	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.709	C1	C2	O6	121.857
C1	C3	C5	113.709	C1	C3	O7	121.857
C2	C1	C3	105.918	C2	C1	H8	110.331
C2	C1	H9	109.355	C2	C4	H10	109.852
C2	C4	H11	109.110	C2	C4	H12	109.620
C3	C1	H8	109.355	C3	C1	H9	110.331
C3	C5	H13	109.852	C3	C5	H14	109.110
C3	C5	H15	109.620	C4	C2	O6	124.307
C5	C3	O7	124.307	H8	C1	H9	111.407
H10	C4	H11	110.602	H10	C4	H12	109.529
H11	C4	H12	108.099	H13	C5	H14	110.602
H13	C5	H15	109.529	H14	C5	H15	108.099

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CCD/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: CCD/3-21G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)