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	hartrees
Energy at 0K	-345.001151
Energy at 298.15K	-345.009671
HF Energy	-343.842253
Nuclear repulsion energy	296.258076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3043	8.25
2	A	3137	2997	9.10
3	A	3107	2968	4.48
4	A	3066	2929	0.40
5	A	1807	1726	21.33
6	A	1510	1442	2.50
7	A	1500	1433	20.84
8	A	1494	1428	3.49
9	A	1428	1364	4.12
10	A	1300	1242	21.12
11	A	1169	1117	0.80
12	A	1096	1047	0.02
13	A	965	922	1.83
14	A	801	766	0.21
15	A	627	599	1.00
16	A	497	475	7.27
17	A	322	308	0.68
18	A	168	160	0.01
19	A	148	141	1.18
20	A	52	49	7.62
21	B	3185	3043	9.89
22	B	3174	3033	7.58
23	B	3137	2997	1.70
24	B	3066	2929	5.76
25	B	1785	1705	279.68
26	B	1501	1434	8.47
27	B	1498	1431	16.77
28	B	1428	1364	61.42
29	B	1307	1249	89.77
30	B	1223	1168	125.46
31	B	1084	1036	5.61
32	B	1018	973	0.52
33	B	922	881	13.13
34	B	818	782	5.13
35	B	555	531	23.00
36	B	497	475	2.68
37	B	416	398	1.42
38	B	166	159	0.01
39	B	61	58	11.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.006
C2	0.000	1.231	0.098
C3	0.000	-1.231	0.098
C4	-1.356	1.780	-0.279
C5	1.356	-1.780	-0.279
O6	1.043	1.697	-0.311
O7	-1.043	-1.697	-0.311
H8	-0.897	-0.028	1.625
H9	0.897	0.028	1.625
H10	-1.250	2.556	-1.034
H11	-1.990	0.969	-0.645
H12	-1.836	2.194	0.613
H13	1.250	-2.556	-1.034
H14	1.990	-0.969	-0.645
H15	1.836	-2.194	0.613

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5301	1.5301	2.5797	2.5797	2.3885	2.3885	1.0901	1.0901	3.5009	2.7621	2.8875	3.5009	2.7621	2.8875
C2	1.5301		2.4626	1.5100	3.3234	1.2138	3.1358	2.1731	2.1413	2.1441	2.1408	2.1357	4.1457	3.0590	3.9201
C3	1.5301	2.4626		3.3234	1.5100	3.1358	1.2138	2.1413	2.1731	4.1457	3.0590	3.9201	2.1441	2.1408	2.1357
C4	2.5797	1.5100	3.3234		4.4743	2.4008	3.4911	2.6646	3.4302	1.0884	1.0927	1.0937	5.1144	4.3461	5.1737
C5	2.5797	3.3234	1.5100	4.4743		3.4911	2.4008	3.4302	2.6646	5.1144	4.3461	5.1737	1.0884	1.0927	1.0937
O6	2.3885	1.2138	3.1358	2.4008	3.4911		3.9850	3.2389	2.5607	2.5532	3.1380	3.0642	4.3193	2.8496	4.0772
O7	2.3885	3.1358	1.2138	3.4911	2.4008	3.9850		2.5607	3.2389	4.3193	2.8496	4.0772	2.5532	3.1380	3.0642
H8	1.0901	2.1731	2.1413	2.6646	3.4302	3.2389	2.5607		1.7949	3.7242	2.7100	2.6156	4.2508	3.7919	3.6309
H9	1.0901	2.1413	2.1731	3.4302	2.6646	2.5607	3.2389	1.7949		4.2508	3.7919	3.6309	3.7242	2.7100	2.6156
H10	3.5009	2.1441	4.1457	1.0884	5.1144	2.5532	4.3193	3.7242	4.2508		1.7936	1.7847	5.6905	4.8041	5.8986
H11	2.7621	2.1408	3.0590	1.0927	4.3461	3.1380	2.8496	2.7100	3.7919	1.7936		1.7625	4.8041	4.4280	5.1214
H12	2.8875	2.1357	3.9201	1.0937	5.1737	3.0642	4.0772	2.6156	3.6309	1.7847	1.7625		5.8986	5.1214	5.7211
H13	3.5009	4.1457	2.1441	5.1144	1.0884	4.3193	2.5532	4.2508	3.7242	5.6905	4.8041	5.8986		1.7936	1.7847
H14	2.7621	3.0590	2.1408	4.3461	1.0927	2.8496	3.1380	3.7919	2.7100	4.8041	4.4280	5.1214	1.7936		1.7625
H15	2.8875	3.9201	2.1357	5.1737	1.0937	4.0772	3.0642	3.6309	2.6156	5.8986	5.1214	5.7211	1.7847	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.111	C1	C2	O6	120.596
C1	C3	C5	116.111	C1	C3	O7	120.596
C2	C1	C3	107.168	C2	C1	H8	110.948
C2	C1	H9	108.448	C2	C4	H10	110.159
C2	C4	H11	109.634	C2	C4	H12	109.177
C3	C1	H8	108.448	C3	C1	H9	110.948
C3	C5	H13	110.159	C3	C5	H14	109.634
C3	C5	H15	109.177	C4	C2	O6	123.264
C5	C3	O7	123.264	H8	C1	H9	110.826
H10	C4	H11	110.637	H10	C4	H12	109.750
H11	C4	H12	107.431	H13	C5	H14	110.637
H13	C5	H15	109.750	H14	C5	H15	107.431

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: QCISD/TZVP

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: QCISD/TZVP

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)