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	hartrees
Energy at 0K	-344.318148
Energy at 298.15K	-344.326539
HF Energy	-343.559930
Nuclear repulsion energy	291.266190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3017	8.88
2	A	3084	2971	9.85
3	A	3042	2931	4.29
4	A	3015	2905	0.12
5	A	1682	1621	7.52
6	A	1532	1476	0.78
7	A	1527	1471	21.74
8	A	1516	1461	11.45
9	A	1455	1402	5.14
10	A	1303	1255	27.18
11	A	1173	1131	1.51
12	A	1113	1073	0.39
13	A	985	949	1.15
14	A	791	762	0.05
15	A	627	605	1.09
16	A	480	463	8.49
17	A	325	314	0.70
18	A	164	158	0.00
19	A	146	141	1.32
20	A	51	49	8.77
21	B	3131	3017	10.56
22	B	3108	2994	7.19
23	B	3083	2971	3.40
24	B	3015	2905	6.83
25	B	1664	1603	150.35
26	B	1529	1473	17.02
27	B	1526	1470	25.02
28	B	1456	1403	59.40
29	B	1309	1261	49.84
30	B	1240	1195	165.30
31	B	1081	1042	9.47
32	B	1053	1015	0.66
33	B	924	890	7.45
34	B	806	777	2.96
35	B	539	519	25.75
36	B	494	476	2.77
37	B	410	395	1.11
38	B	161	155	0.29
39	B	32	31	12.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.013
C2	0.000	1.253	0.113
C3	0.000	-1.253	0.113
C4	-1.357	1.784	-0.327
C5	1.357	-1.784	-0.327
O6	1.085	1.763	-0.265
O7	-1.085	-1.763	-0.265
H8	-0.902	-0.022	1.644
H9	0.902	0.022	1.644
H10	-1.218	2.558	-1.094
H11	-1.973	0.960	-0.724
H12	-1.892	2.216	0.537
H13	1.218	-2.558	-1.094
H14	1.973	-0.960	-0.724
H15	1.892	-2.216	0.537

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5429	1.5429	2.6115	2.6115	2.4326	2.4326	1.1009	1.1009	3.5312	2.7986	2.9519	3.5312	2.7986	2.9519
C2	1.5429		2.5056	1.5221	3.3552	1.2566	3.2269	2.1872	2.1618	2.1552	2.1633	2.1646	4.1792	3.0804	3.9735
C3	1.5429	2.5056		3.3552	1.5221	3.2269	1.2566	2.1618	2.1872	4.1792	3.0804	3.9735	2.1552	2.1633	2.1646
C4	2.6115	1.5221	3.3552		4.4829	2.4425	3.5578	2.7117	3.4774	1.0987	1.1032	1.1040	5.1066	4.3333	5.2247
C5	2.6115	3.3552	1.5221	4.4829		3.5578	2.4425	3.4774	2.7117	5.1066	4.3333	5.2247	1.0987	1.1032	1.1040
O6	2.4326	1.2566	3.2269	2.4425	3.5578		4.1395	3.2828	2.5899	2.5737	3.1949	3.1156	4.4019	2.9003	4.1379
O7	2.4326	3.2269	1.2566	3.5578	2.4425	4.1395		2.5899	3.2828	4.4019	2.9003	4.1379	2.5737	3.1949	3.1156
H8	1.1009	2.1872	2.1618	2.7117	3.4774	3.2828	2.5899		1.8045	3.7756	2.7781	2.6854	4.2925	3.8410	3.7203
H9	1.1009	2.1618	2.1872	3.4774	2.7117	2.5899	3.2828	1.8045		4.2925	3.8410	3.7203	3.7756	2.7781	2.6854
H10	3.5312	2.1552	4.1792	1.0987	5.1066	2.5737	4.4019	3.7756	4.2925		1.8064	1.7977	5.6673	4.7646	5.9265
H11	2.7986	2.1633	3.0804	1.1032	4.3333	3.1949	2.9003	2.7781	3.8410	1.8064		1.7815	4.7646	4.3889	5.1586
H12	2.9519	2.1646	3.9735	1.1040	5.2247	3.1156	4.1379	2.6854	3.7203	1.7977	1.7815		5.9265	5.1586	5.8265
H13	3.5312	4.1792	2.1552	5.1066	1.0987	4.4019	2.5737	4.2925	3.7756	5.6673	4.7646	5.9265		1.8064	1.7977
H14	2.7986	3.0804	2.1633	4.3333	1.1032	2.9003	3.1949	3.8410	2.7781	4.7646	4.3889	5.1586	1.8064		1.7815
H15	2.9519	3.9735	2.1646	5.2247	1.1040	4.1379	3.1156	3.7203	2.6854	5.9265	5.1586	5.8265	1.7977	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.867	C1	C2	O6	120.327
C1	C3	C5	116.867	C1	C3	O7	120.327
C2	C1	C3	108.585	C2	C1	H8	110.530
C2	C1	H9	108.552	C2	C4	H10	109.577
C2	C4	H11	109.955	C2	C4	H12	110.005
C3	C1	H8	108.552	C3	C1	H9	110.530
C3	C5	H13	109.577	C3	C5	H14	109.955
C3	C5	H15	110.005	C4	C2	O6	122.758
C5	C3	O7	122.758	H8	C1	H9	110.080
H10	C4	H11	110.245	H10	C4	H12	109.395
H11	C4	H12	107.639	H13	C5	H14	110.245
H13	C5	H15	109.395	H14	C5	H15	107.639

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: QCISD/6-31G

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: QCISD/6-31G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)