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	hartrees
Energy at 0K	-344.868871
Energy at 298.15K	-344.877334
HF Energy	-343.770580
Nuclear repulsion energy	295.678237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3069	5.61
2	A	3147	3018	3.73
3	A	3101	2974	2.79
4	A	3062	2936	0.21
5	A	1735	1664	11.60
6	A	1467	1407	17.47
7	A	1462	1402	1.89
8	A	1446	1387	9.48
9	A	1379	1322	8.63
10	A	1276	1224	15.92
11	A	1132	1086	0.61
12	A	1062	1019	0.09
13	A	943	904	0.92
14	A	802	769	0.17
15	A	621	596	1.39
16	A	484	464	6.51
17	A	317	304	0.86
18	A	172	165	0.00
19	A	143	137	0.66
20	A	55	53	7.67
21	B	3201	3069	5.83
22	B	3185	3055	3.98
23	B	3147	3018	0.41
24	B	3061	2936	2.95
25	B	1711	1641	243.89
26	B	1465	1405	1.85
27	B	1455	1395	26.88
28	B	1376	1320	85.72
29	B	1239	1189	170.81
30	B	1194	1145	44.68
31	B	1053	1010	2.22
32	B	984	944	1.16
33	B	903	866	11.53
34	B	819	785	7.94
35	B	540	518	24.70
36	B	488	468	1.20
37	B	407	390	2.17
38	B	171	164	0.02
39	B	70	67	12.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.040
C2	0.000	1.222	0.113
C3	0.000	-1.222	0.113
C4	-1.357	1.715	-0.334
C5	1.357	-1.715	-0.334
O6	1.058	1.716	-0.272
O7	-1.058	-1.716	-0.272
H8	-0.910	-0.029	1.656
H9	0.910	0.029	1.656
H10	-1.246	2.476	-1.116
H11	-1.956	0.862	-0.694
H12	-1.888	2.140	0.535
H13	1.246	-2.476	-1.116
H14	1.956	-0.862	-0.694
H15	1.888	-2.140	0.535

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5332	1.5332	2.5822	2.5822	2.4056	2.4056	1.0994	1.0994	3.5117	2.7525	2.8980	3.5117	2.7525	2.8980
C2	1.5332		2.4432	1.5114	3.2655	1.2301	3.1464	2.1847	2.1518	2.1537	2.1464	2.1412	4.0914	2.9701	3.8784
C3	1.5332	2.4432		3.2655	1.5114	3.1464	1.2301	2.1518	2.1847	4.0914	2.9701	3.8784	2.1537	2.1464	2.1412
C4	2.5822	1.5114	3.2655		4.3735	2.4159	3.4447	2.6834	3.4552	1.0972	1.1024	1.1029	4.9956	4.2129	5.1129
C5	2.5822	3.2655	1.5114	4.3735		3.4447	2.4159	3.4552	2.6834	4.9956	4.2129	5.1129	1.0972	1.1024	1.1029
O6	2.4056	1.2301	3.1464	2.4159	3.4447		4.0327	3.2617	2.5667	2.5691	3.1611	3.0836	4.2809	2.7630	4.0264
O7	2.4056	3.1464	1.2301	3.4447	2.4159	4.0327		2.5667	3.2617	4.2809	2.7630	4.0264	2.5691	3.1611	3.0836
H8	1.0994	2.1847	2.1518	2.6834	3.4552	3.2617	2.5667		1.8204	3.7516	2.7228	2.6306	4.2804	3.7989	3.6797
H9	1.0994	2.1518	2.1847	3.4552	2.6834	2.5667	3.2617	1.8204		4.2804	3.7989	3.6797	3.7516	2.7228	2.6306
H10	3.5117	2.1537	4.0914	1.0972	4.9956	2.5691	4.2809	3.7516	4.2804		1.8128	1.8021	5.5449	4.6456	5.8189
H11	2.7525	2.1464	2.9701	1.1024	4.2129	3.1611	2.7630	2.7228	3.7989	1.8128		1.7740	4.6456	4.2755	5.0299
H12	2.8980	2.1412	3.8784	1.1029	5.1129	3.0836	4.0264	2.6306	3.6797	1.8021	1.7740		5.8189	5.0299	5.7074
H13	3.5117	4.0914	2.1537	4.9956	1.0972	4.2809	2.5691	4.2804	3.7516	5.5449	4.6456	5.8189		1.8128	1.8021
H14	2.7525	2.9701	2.1464	4.2129	1.1024	2.7630	3.1611	3.7989	2.7228	4.6456	4.2755	5.0299	1.8128		1.7740
H15	2.8980	3.8784	2.1412	5.1129	1.1029	4.0264	3.0836	3.6797	2.6306	5.8189	5.0299	5.7074	1.8021	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.018	C1	C2	O6	120.653
C1	C3	C5	116.018	C1	C3	O7	120.653
C2	C1	C3	105.649	C2	C1	H8	111.099
C2	C1	H9	108.527	C2	C4	H10	110.292
C2	C4	H11	109.408	C2	C4	H12	108.975
C3	C1	H8	108.527	C3	C1	H9	111.099
C3	C5	H13	110.292	C3	C5	H14	109.408
C3	C5	H15	108.975	C4	C2	O6	123.261
C5	C3	O7	123.261	H8	C1	H9	111.778
H10	C4	H11	110.994	H10	C4	H12	109.990
H11	C4	H12	107.108	H13	C5	H14	110.994
H13	C5	H15	109.990	H14	C5	H15	107.108

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)