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	hartrees
Energy at 0K	-345.434865
Energy at 298.15K	-345.443351
HF Energy	-345.094724
Nuclear repulsion energy	296.200095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3040	7.04
2	A	3151	2988	5.56
3	A	3118	2957	2.65
4	A	3083	2924	0.34
5	A	1808	1715	16.83
6	A	1523	1444	5.74
7	A	1521	1443	15.99
8	A	1508	1430	7.26
9	A	1433	1359	6.43
10	A	1300	1233	27.00
11	A	1168	1108	1.56
12	A	1100	1043	0.62
13	A	962	913	1.17
14	A	803	762	0.20
15	A	631	599	1.29
16	A	490	464	6.90
17	A	323	306	0.78
18	A	176	167	0.13
19	A	147	139	0.90
20	A	61	58	7.15
21	B	3205	3040	7.28
22	B	3186	3022	6.00
23	B	3151	2988	1.08
24	B	3083	2924	2.98
25	B	1785	1693	248.56
26	B	1521	1443	0.80
27	B	1516	1438	26.91
28	B	1433	1359	82.39
29	B	1284	1218	115.28
30	B	1218	1155	150.97
31	B	1083	1027	6.04
32	B	1025	972	0.66
33	B	916	868	18.06
34	B	814	772	8.63
35	B	549	520	25.71
36	B	499	474	1.32
37	B	416	394	1.25
38	B	176	167	0.37
39	B	56	53	11.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.020
C2	0.000	1.230	0.107
C3	0.000	-1.230	0.107
C4	-1.357	1.749	-0.301
C5	1.357	-1.749	-0.301
O6	1.049	1.704	-0.296
O7	-1.049	-1.704	-0.296
H8	-0.898	-0.031	1.640
H9	0.898	0.031	1.640
H10	-1.249	2.510	-1.074
H11	-1.976	0.921	-0.659
H12	-1.865	2.179	0.568
H13	1.249	-2.510	-1.074
H14	1.976	-0.921	-0.659
H15	1.865	-2.179	0.568

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5316	1.5316	2.5782	2.5782	2.3949	2.3949	1.0915	1.0915	3.4996	2.7517	2.9036	3.4996	2.7517	2.9036
C2	1.5316		2.4590	1.5092	3.2986	1.2194	3.1409	2.1781	2.1430	2.1436	2.1415	2.1433	4.1157	3.0189	3.9126
C3	1.5316	2.4590		3.2986	1.5092	3.1409	1.2194	2.1430	2.1781	4.1157	3.0189	3.9126	2.1436	2.1415	2.1433
C4	2.5782	1.5092	3.2986		4.4275	2.4059	3.4666	2.6731	3.4359	1.0897	1.0945	1.0952	5.0527	4.2851	5.1544
C5	2.5782	3.2986	1.5092	4.4275		3.4666	2.4059	3.4359	2.6731	5.0527	4.2851	5.1544	1.0897	1.0945	1.0952
O6	2.3949	1.2194	3.1409	2.4059	3.4666		4.0010	3.2475	2.5628	2.5565	3.1452	3.0766	4.2894	2.8067	4.0604
O7	2.3949	3.1409	1.2194	3.4666	2.4059	4.0010		2.5628	3.2475	4.2894	2.8067	4.0604	2.5565	3.1452	3.0766
H8	1.0915	2.1781	2.1430	2.6731	3.4359	3.2475	2.5628		1.7979	3.7339	2.7110	2.6391	4.2570	3.7863	3.6605
H9	1.0915	2.1430	2.1781	3.4359	2.6731	2.5628	3.2475	1.7979		4.2570	3.7863	3.6605	3.7339	2.7110	2.6391
H10	3.4996	2.1436	4.1157	1.0897	5.0527	2.5565	4.2894	3.7339	4.2570		1.7960	1.7852	5.6073	4.7267	5.8637
H11	2.7517	2.1415	3.0189	1.0945	4.2851	3.1452	2.8067	2.7110	3.7863	1.7960		1.7612	4.7267	4.3595	5.0860
H12	2.9036	2.1433	3.9126	1.0952	5.1544	3.0766	4.0604	2.6391	3.6605	1.7852	1.7612		5.8637	5.0860	5.7364
H13	3.4996	4.1157	2.1436	5.0527	1.0897	4.2894	2.5565	4.2570	3.7339	5.6073	4.7267	5.8637		1.7960	1.7852
H14	2.7517	3.0189	2.1415	4.2851	1.0945	2.8067	3.1452	3.7863	2.7110	4.7267	4.3595	5.0860	1.7960		1.7612
H15	2.9036	3.9126	2.1433	5.1544	1.0952	4.0604	3.0766	3.6605	2.6391	5.8637	5.0860	5.7364	1.7852	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.961	C1	C2	O6	120.614
C1	C3	C5	115.961	C1	C3	O7	120.614
C2	C1	C3	106.785	C2	C1	H8	111.159
C2	C1	H9	108.397	C2	C4	H10	110.095
C2	C4	H11	109.642	C2	C4	H12	109.745
C3	C1	H8	108.397	C3	C1	H9	111.159
C3	C5	H13	110.095	C3	C5	H14	109.642
C3	C5	H15	109.745	C4	C2	O6	123.352
C5	C3	O7	123.352	H8	C1	H9	110.882
H10	C4	H11	110.631	H10	C4	H12	109.588
H11	C4	H12	107.088	H13	C5	H14	110.631
H13	C5	H15	109.588	H14	C5	H15	107.088

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)