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	hartrees
Energy at 0K	-344.816054
Energy at 298.15K	-344.824646
HF Energy	-343.751531
Nuclear repulsion energy	296.195697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3070	4.84
2	A	3186	3028	3.17
3	A	3125	2970	2.64
4	A	3091	2937	0.03
5	A	1790	1702	13.06
6	A	1476	1403	22.79
7	A	1474	1401	0.04
8	A	1458	1386	10.61
9	A	1389	1320	9.83
10	A	1281	1218	20.93
11	A	1140	1084	1.09
12	A	1074	1021	0.33
13	A	950	903	1.05
14	A	809	769	0.36
15	A	627	596	1.76
16	A	489	465	5.88
17	A	322	306	0.67
18	A	191	181	0.08
19	A	149	142	0.57
20	A	65	62	5.85
21	B	3230	3070	4.36
22	B	3211	3052	4.28
23	B	3186	3028	0.35
24	B	3091	2937	4.08
25	B	1770	1683	198.33
26	B	1476	1402	1.52
27	B	1465	1392	22.85
28	B	1387	1319	100.14
29	B	1257	1195	163.97
30	B	1201	1141	63.17
31	B	1064	1012	1.50
32	B	996	946	0.50
33	B	912	867	11.45
34	B	827	786	6.61
35	B	546	519	24.94
36	B	500	475	1.57
37	B	416	395	0.88
38	B	190	181	0.38
39	B	71	67	9.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.032
C2	0.000	1.222	0.108
C3	0.000	-1.222	0.108
C4	-1.366	1.717	-0.309
C5	1.366	-1.717	-0.309
O6	1.048	1.707	-0.295
O7	-1.048	-1.707	-0.295
H8	-0.908	-0.030	1.651
H9	0.908	0.030	1.651
H10	-1.273	2.467	-1.106
H11	-1.978	0.862	-0.642
H12	-1.874	2.160	0.563
H13	1.273	-2.467	-1.106
H14	1.978	-0.862	-0.642
H15	1.874	-2.160	0.563

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5320	1.5320	2.5713	2.5713	2.4023	2.4023	1.0994	1.0994	3.5035	2.7307	2.8981	3.5035	2.7307	2.8981
C2	1.5320		2.4446	1.5115	3.2677	1.2226	3.1369	2.1847	2.1512	2.1547	2.1455	2.1445	4.0868	2.9698	3.8938
C3	1.5320	2.4446		3.2677	1.5115	3.1369	1.2226	2.1512	2.1847	4.0868	2.9698	3.8938	2.1547	2.1455	2.1445
C4	2.5713	1.5115	3.2677		4.3878	2.4137	3.4384	2.6652	3.4438	1.0979	1.1021	1.1026	5.0100	4.2359	5.1275
C5	2.5713	3.2677	1.5115	4.3878		3.4384	2.4137	3.4438	2.6652	5.0100	4.2359	5.1275	1.0979	1.1021	1.1026
O6	2.4023	1.2226	3.1369	2.4137	3.4384		4.0055	3.2599	2.5730	2.5730	3.1600	3.0785	4.2575	2.7545	4.0467
O7	2.4023	3.1369	1.2226	3.4384	2.4137	4.0055		2.5730	3.2599	4.2575	2.7545	4.0467	2.5730	3.1600	3.0785
H8	1.0994	2.1847	2.1512	2.6652	3.4438	3.2599	2.5730		1.8166	3.7371	2.6832	2.6295	4.2775	3.7787	3.6692
H9	1.0994	2.1512	2.1847	3.4438	2.6652	2.5730	3.2599	1.8166		4.2775	3.7787	3.6692	3.7371	2.6832	2.6295
H10	3.5035	2.1547	4.0868	1.0979	5.0100	2.5730	4.2575	3.7371	4.2775		1.8123	1.7999	5.5515	4.6761	5.8394
H11	2.7307	2.1455	2.9698	1.1021	4.2359	3.1600	2.7545	2.6832	3.7787	1.8123		1.7742	4.6761	4.3151	5.0423
H12	2.8981	2.1445	3.8938	1.1026	5.1275	3.0785	4.0467	2.6295	3.6692	1.7999	1.7742		5.8394	5.0423	5.7199
H13	3.5035	4.0868	2.1547	5.0100	1.0979	4.2575	2.5730	4.2775	3.7371	5.5515	4.6761	5.8394		1.8123	1.7999
H14	2.7307	2.9698	2.1455	4.2359	1.1021	2.7545	3.1600	3.7787	2.6832	4.6761	4.3151	5.0423	1.8123		1.7742
H15	2.8981	3.8938	2.1445	5.1275	1.1026	4.0467	3.0785	3.6692	2.6295	5.8394	5.0423	5.7199	1.7999	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.304	C1	C2	O6	120.999
C1	C3	C5	115.304	C1	C3	O7	120.999
C2	C1	C3	105.842	C2	C1	H8	111.175
C2	C1	H9	108.553	C2	C4	H10	110.323
C2	C4	H11	109.353	C2	C4	H12	109.239
C3	C1	H8	108.553	C3	C1	H9	111.175
C3	C5	H13	110.323	C3	C5	H14	109.353
C3	C5	H15	109.239	C4	C2	O6	123.621
C5	C3	O7	123.621	H8	C1	H9	111.414
H10	C4	H11	110.929	H10	C4	H12	109.759
H11	C4	H12	107.171	H13	C5	H14	110.929
H13	C5	H15	109.759	H14	C5	H15	107.171

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2=FULL/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=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)