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	hartrees
Energy at 0K	-344.994810
Energy at 298.15K	-345.003376
HF Energy	-343.800409
Nuclear repulsion energy	297.273387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3041	5.91
2	A	3166	2999	4.54
3	A	3120	2955	2.56
4	A	3083	2920	0.09
5	A	1786	1691	11.80
6	A	1518	1437	7.81
7	A	1509	1429	25.64
8	A	1501	1421	8.08
9	A	1425	1350	10.16
10	A	1307	1237	22.16
11	A	1171	1109	2.29
12	A	1096	1038	0.29
13	A	966	915	1.10
14	A	812	769	0.18
15	A	630	596	2.11
16	A	496	470	5.98
17	A	326	309	0.81
18	A	169	160	0.02
19	A	150	142	0.69
20	A	62	59	6.64
21	B	3211	3041	5.86
22	B	3200	3031	4.47
23	B	3166	2999	0.80
24	B	3083	2920	3.30
25	B	1764	1671	205.07
26	B	1509	1429	1.42
27	B	1506	1426	32.73
28	B	1425	1349	109.57
29	B	1279	1212	149.65
30	B	1219	1155	94.94
31	B	1082	1024	3.09
32	B	1019	965	0.75
33	B	922	873	13.01
34	B	826	782	6.91
35	B	557	527	24.98
36	B	501	475	1.04
37	B	420	398	1.28
38	B	170	161	0.16
39	B	74	70	10.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.031
C2	0.000	1.218	0.109
C3	0.000	-1.218	0.109
C4	-1.357	1.712	-0.321
C5	1.357	-1.712	-0.321
O6	1.046	1.705	-0.279
O7	-1.046	-1.705	-0.279
H8	-0.900	-0.033	1.648
H9	0.900	0.033	1.648
H10	-1.249	2.462	-1.104
H11	-1.966	0.875	-0.670
H12	-1.874	2.152	0.537
H13	1.249	-2.462	-1.104
H14	1.966	-0.875	-0.670
H15	1.874	-2.152	0.537

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5271	1.5271	2.5693	2.5693	2.3909	2.3909	1.0914	1.0914	3.4896	2.7432	2.8959	3.4896	2.7432	2.8959
C2	1.5271		2.4354	1.5071	3.2575	1.2172	3.1284	2.1772	2.1400	2.1400	2.1429	2.1371	4.0705	2.9752	3.8793
C3	1.5271	2.4354		3.2575	1.5071	3.1284	1.2172	2.1400	2.1772	4.0705	2.9752	3.8793	2.1400	2.1429	2.1371
C4	2.5693	1.5071	3.2575		4.3696	2.4029	3.4319	2.6704	3.4335	1.0891	1.0931	1.0942	4.9825	4.2260	5.1096
C5	2.5693	3.2575	1.5071	4.3696		3.4319	2.4029	3.4335	2.6704	4.9825	4.2260	5.1096	1.0891	1.0931	1.0942
O6	2.3909	1.2172	3.1284	2.4029	3.4319		4.0005	3.2430	2.5551	2.5530	3.1488	3.0641	4.2527	2.7671	4.0286
O7	2.3909	3.1284	1.2172	3.4319	2.4029	4.0005		2.5551	3.2430	4.2527	2.7671	4.0286	2.5530	3.1488	3.0641
H8	1.0914	2.1772	2.1400	2.6704	3.4335	3.2430	2.5551		1.8008	3.7306	2.7080	2.6375	4.2529	3.7809	3.6628
H9	1.0914	2.1400	2.1772	3.4335	2.6704	2.5551	3.2430	1.8008		4.2529	3.7809	3.6628	3.7306	2.7080	2.6375
H10	3.4896	2.1400	4.0705	1.0891	4.9825	2.5530	4.2527	3.7306	4.2529		1.7949	1.7833	5.5206	4.6537	5.8078
H11	2.7432	2.1429	2.9752	1.0931	4.2260	3.1488	2.7671	2.7080	3.7809	1.7949		1.7600	4.6537	4.3043	5.0364
H12	2.8959	2.1371	3.8793	1.0942	5.1096	3.0641	4.0286	2.6375	3.6628	1.7833	1.7600		5.8078	5.0364	5.7070
H13	3.4896	4.0705	2.1400	4.9825	1.0891	4.2527	2.5530	4.2529	3.7306	5.5206	4.6537	5.8078		1.7949	1.7833
H14	2.7432	2.9752	2.1429	4.2260	1.0931	2.7671	3.1488	3.7809	2.7080	4.6537	4.3043	5.0364	1.7949		1.7600
H15	2.8959	3.8793	2.1371	5.1096	1.0942	4.0286	3.0641	3.6628	2.6375	5.8078	5.0364	5.7070	1.7833	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.726	C1	C2	O6	120.782
C1	C3	C5	115.726	C1	C3	O7	120.782
C2	C1	C3	105.760	C2	C1	H8	111.416
C2	C1	H9	108.476	C2	C4	H10	109.984
C2	C4	H11	109.980	C2	C4	H12	109.463
C3	C1	H8	108.476	C3	C1	H9	111.416
C3	C5	H13	109.984	C3	C5	H14	109.980
C3	C5	H15	109.463	C4	C2	O6	123.432
C5	C3	O7	123.432	H8	C1	H9	111.184
H10	C4	H11	110.673	H10	C4	H12	109.532
H11	C4	H12	107.157	H13	C5	H14	110.673
H13	C5	H15	109.532	H14	C5	H15	107.157

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)