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	hartrees
Energy at 0K	-64.435158
Energy at 298.15K	-64.443569
HF Energy	-63.487379
Nuclear repulsion energy	159.626557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3059	10.11
2	A	3182	3021	10.44
3	A	3124	2966	6.55
4	A	3088	2932	0.03
5	A	1763	1674	13.36
6	A	1511	1435	12.31
7	A	1500	1424	20.31
8	A	1489	1413	5.38
9	A	1428	1356	7.72
10	A	1300	1234	24.88
11	A	1163	1104	1.53
12	A	1089	1033	0.22
13	A	966	917	0.47
14	A	809	768	0.05
15	A	620	589	2.01
16	A	482	458	6.03
17	A	319	303	0.80
18	A	158	150	0.02
19	A	145	138	0.81
20	A	57	55	7.75
21	B	3222	3059	9.68
22	B	3216	3053	6.91
23	B	3182	3021	3.89
24	B	3088	2932	9.41
25	B	1741	1653	238.60
26	B	1499	1423	2.83
27	B	1492	1417	29.35
28	B	1428	1356	89.85
29	B	1286	1221	167.54
30	B	1215	1154	65.30
31	B	1076	1021	3.59
32	B	1018	966	0.99
33	B	919	873	7.28
34	B	824	782	5.37
35	B	541	513	23.53
36	B	492	467	2.03
37	B	411	390	1.89
38	B	159	151	0.05
39	B	70	66	11.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.042
C2	0.000	1.230	0.111
C3	0.000	-1.230	0.111
C4	-1.371	1.742	-0.326
C5	1.371	-1.742	-0.326
O6	1.068	1.727	-0.281
O7	-1.068	-1.727	-0.281
H8	-0.911	-0.028	1.660
H9	0.911	0.028	1.660
H10	-1.252	2.511	-1.106
H11	-1.983	0.900	-0.695
H12	-1.890	2.173	0.550
H13	1.252	-2.511	-1.106
H14	1.983	-0.900	-0.695
H15	1.890	-2.173	0.550

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5428	1.5428	2.6052	2.6052	2.4235	2.4235	1.1015	1.1015	3.5333	2.7852	2.9219	3.5333	2.7852	2.9219
C2	1.5428		2.4603	1.5274	3.3026	1.2415	3.1687	2.1941	2.1623	2.1652	2.1654	2.1575	4.1282	3.0197	3.9177
C3	1.5428	2.4603		3.3026	1.5274	3.1687	1.2415	2.1623	2.1941	4.1282	3.0197	3.9177	2.1652	2.1654	2.1575
C4	2.6052	1.5274	3.3026		4.4344	2.4396	3.4833	2.7003	3.4773	1.1010	1.1044	1.1055	5.0575	4.2857	5.1706
C5	2.6052	3.3026	1.5274	4.4344		3.4833	2.4396	3.4773	2.7003	5.0575	4.2857	5.1706	1.1010	1.1044	1.1055
O6	2.4235	1.2415	3.1687	2.4396	3.4833		4.0617	3.2811	2.5842	2.5844	3.1880	3.1048	4.3214	2.8128	4.0717
O7	2.4235	3.1687	1.2415	3.4833	2.4396	4.0617		2.5842	3.2811	4.3214	2.8128	4.0717	2.5844	3.1880	3.1048
H8	1.1015	2.1941	2.1623	2.7003	3.4773	3.2811	2.5842		1.8231	3.7700	2.7488	2.6528	4.3005	3.8315	3.6988
H9	1.1015	2.1623	2.1941	3.4773	2.7003	2.5842	3.2811	1.8231		4.3005	3.8315	3.6988	3.7700	2.7488	2.6528
H10	3.5333	2.1652	4.1282	1.1010	5.0575	2.5844	4.3214	3.7700	4.3005		1.8154	1.8060	5.6112	4.7189	5.8783
H11	2.7852	2.1654	3.0197	1.1044	4.2857	3.1880	2.8128	2.7488	3.8315	1.8154		1.7827	4.7189	4.3550	5.0984
H12	2.9219	2.1575	3.9177	1.1055	5.1706	3.1048	4.0717	2.6528	3.6988	1.8060	1.7827		5.8783	5.0984	5.7604
H13	3.5333	4.1282	2.1652	5.0575	1.1010	4.3214	2.5844	4.3005	3.7700	5.6112	4.7189	5.8783		1.8154	1.8060
H14	2.7852	3.0197	2.1654	4.2857	1.1044	2.8128	3.1880	3.8315	2.7488	4.7189	4.3550	5.0984	1.8154		1.7827
H15	2.9219	3.9177	2.1575	5.1706	1.1055	4.0717	3.1048	3.6988	2.6528	5.8783	5.0984	5.7604	1.8060	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.109	C1	C2	O6	120.636
C1	C3	C5	116.109	C1	C3	O7	120.636
C2	C1	C3	105.760	C2	C1	H8	111.047
C2	C1	H9	108.565	C2	C4	H10	109.870
C2	C4	H11	109.685	C2	C4	H12	109.005
C3	C1	H8	108.565	C3	C1	H9	111.047
C3	C5	H13	109.870	C3	C5	H14	109.685
C3	C5	H15	109.005	C4	C2	O6	123.214
C5	C3	O7	123.214	H8	C1	H9	111.704
H10	C4	H11	110.807	H10	C4	H12	109.874
H11	C4	H12	107.551	H13	C5	H14	110.807
H13	C5	H15	109.874	H14	C5	H15	107.551

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)