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	hartrees
Energy at 0K	-64.517034
Energy at 298.15K	-64.525442
HF Energy	-63.504649
Nuclear repulsion energy	160.353394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3055	7.70
2	A	3159	3010	7.74
3	A	3108	2962	4.51
4	A	3068	2924	0.11
5	A	1731	1649	11.46
6	A	1517	1446	4.59
7	A	1508	1437	26.26
8	A	1501	1430	5.02
9	A	1427	1360	7.48
10	A	1297	1236	20.94
11	A	1164	1109	1.21
12	A	1087	1035	0.00
13	A	961	916	1.46
14	A	800	763	0.11
15	A	611	582	1.91
16	A	485	462	6.31
17	A	319	304	0.74
18	A	156	148	0.04
19	A	145	138	0.84
20	A	57	55	7.60
21	B	3206	3055	8.17
22	B	3193	3042	6.09
23	B	3159	3010	1.70
24	B	3068	2923	5.94
25	B	1708	1628	218.27
26	B	1508	1437	8.10
27	B	1504	1433	28.77
28	B	1427	1360	86.02
29	B	1280	1220	135.20
30	B	1214	1157	90.42
31	B	1074	1023	4.70
32	B	1011	963	1.17
33	B	917	873	11.57
34	B	815	777	6.11
35	B	543	517	24.49
36	B	485	462	1.10
37	B	407	388	1.49
38	B	153	146	0.04
39	B	69	66	11.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.036
C2	0.000	1.227	0.110
C3	0.000	-1.227	0.110
C4	-1.361	1.739	-0.328
C5	1.361	-1.739	-0.328
O6	1.064	1.725	-0.275
O7	-1.064	-1.725	-0.275
H8	-0.903	-0.030	1.651
H9	0.903	0.030	1.651
H10	-1.239	2.491	-1.109
H11	-1.977	0.905	-0.681
H12	-1.872	2.182	0.536
H13	1.239	-2.491	-1.109
H14	1.977	-0.905	-0.681
H15	1.872	-2.182	0.536

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5366	1.5366	2.5954	2.5954	2.4130	2.4130	1.0937	1.0937	3.5130	2.7706	2.9182	3.5130	2.7706	2.9182
C2	1.5366		2.4531	1.5190	3.2924	1.2360	3.1605	2.1842	2.1504	2.1495	2.1538	2.1447	4.1041	3.0133	3.9121
C3	1.5366	2.4531		3.2924	1.5190	3.1605	1.2360	2.1504	2.1842	4.1041	3.0133	3.9121	2.1495	2.1538	2.1447
C4	2.5954	1.5190	3.2924		4.4172	2.4258	3.4769	2.6937	3.4593	1.0914	1.0954	1.0968	5.0269	4.2737	5.1553
C5	2.5954	3.2924	1.5190	4.4172		3.4769	2.4258	3.4593	2.6937	5.0269	4.2737	5.1553	1.0914	1.0954	1.0968
O6	2.4130	1.2360	3.1605	2.4258	3.4769		4.0527	3.2646	2.5705	2.5666	3.1758	3.0802	4.3013	2.8135	4.0708
O7	2.4130	3.1605	1.2360	3.4769	2.4258	4.0527		2.5705	3.2646	4.3013	2.8135	4.0708	2.5666	3.1758	3.0802
H8	1.0937	2.1842	2.1504	2.6937	3.4593	3.2646	2.5705		1.8075	3.7536	2.7330	2.6599	4.2741	3.8086	3.6850
H9	1.0937	2.1504	2.1842	3.4593	2.6937	2.5705	3.2646	1.8075		4.2741	3.8086	3.6850	3.7536	2.7330	2.6599
H10	3.5130	2.1495	4.1041	1.0914	5.0269	2.5666	4.3013	3.7536	4.2741		1.8010	1.7896	5.5648	4.6973	5.8502
H11	2.7706	2.1538	3.0133	1.0954	4.2737	3.1758	2.8135	2.7330	3.8086	1.8010		1.7670	4.6973	4.3494	5.0825
H12	2.9182	2.1447	3.9121	1.0968	5.1553	3.0802	4.0708	2.6599	3.6850	1.7896	1.7670		5.8502	5.0825	5.7502
H13	3.5130	4.1041	2.1495	5.0269	1.0914	4.3013	2.5666	4.2741	3.7536	5.5648	4.6973	5.8502		1.8010	1.7896
H14	2.7706	3.0133	2.1538	4.2737	1.0954	2.8135	3.1758	3.8086	2.7330	4.6973	4.3494	5.0825	1.8010		1.7670
H15	2.9182	3.9121	2.1447	5.1553	1.0968	4.0708	3.0802	3.6850	2.6599	5.8502	5.0825	5.7502	1.7896	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.287	C1	C2	O6	120.598
C1	C3	C5	116.287	C1	C3	O7	120.598
C2	C1	C3	105.918	C2	C1	H8	111.165
C2	C1	H9	108.507	C2	C4	H10	109.777
C2	C4	H11	109.877	C2	C4	H12	109.083
C3	C1	H8	108.507	C3	C1	H9	111.165
C3	C5	H13	109.777	C3	C5	H14	109.877
C3	C5	H15	109.083	C4	C2	O6	123.080
C5	C3	O7	123.080	H8	C1	H9	111.452
H10	C4	H11	110.892	H10	C4	H12	109.742
H11	C4	H12	107.423	H13	C5	H14	110.892
H13	C5	H15	109.742	H14	C5	H15	107.423

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2/CEP-121G*

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-121G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)