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	hartrees
Energy at 0K	-345.567891
Energy at 298.15K	-345.576380
HF Energy	-345.175951
Nuclear repulsion energy	296.471891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3180	9.57
2	A	3128	3128	8.60
3	A	3100	3100	4.23
4	A	3063	3063	0.27
5	A	1793	1793	18.92
6	A	1509	1509	3.94
7	A	1504	1504	22.97
8	A	1493	1493	9.17
9	A	1418	1418	7.09
10	A	1293	1293	23.75
11	A	1163	1163	2.07
12	A	1094	1094	0.46
13	A	953	953	1.81
14	A	798	798	0.21
15	A	629	629	1.81
16	A	492	492	6.34
17	A	322	322	0.75
18	A	171	171	0.04
19	A	146	146	0.92
20	A	62	62	7.13
21	B	3180	3180	10.92
22	B	3169	3169	8.19
23	B	3128	3128	1.73
24	B	3063	3063	4.91
25	B	1768	1768	281.65
26	B	1504	1504	0.90
27	B	1500	1500	33.69
28	B	1417	1417	94.11
29	B	1276	1276	113.87
30	B	1206	1206	154.34
31	B	1076	1076	7.88
32	B	1016	1016	0.72
33	B	908	908	22.66
34	B	809	809	9.31
35	B	552	552	26.01
36	B	501	501	1.25
37	B	415	415	1.22
38	B	171	171	0.27
39	B	54	54	10.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.015
C2	0.000	1.232	0.103
C3	0.000	-1.232	0.103
C4	-1.358	1.753	-0.298
C5	1.358	-1.753	-0.298
O6	1.041	1.708	-0.295
O7	-1.041	-1.708	-0.295
H8	-0.897	-0.033	1.633
H9	0.897	0.033	1.633
H10	-1.254	2.512	-1.071
H11	-1.986	0.932	-0.650
H12	-1.858	2.186	0.573
H13	1.254	-2.512	-1.071
H14	1.986	-0.932	-0.650
H15	1.858	-2.186	0.573

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5321	1.5321	2.5770	2.5770	2.3908	2.3908	1.0899	1.0899	3.4975	2.7538	2.9030	3.4975	2.7538	2.9030
C2	1.5321		2.4630	1.5090	3.3036	1.2123	3.1436	2.1783	2.1403	2.1426	2.1452	2.1411	4.1191	3.0316	3.9184
C3	1.5321	2.4630		3.3036	1.5090	3.1436	1.2123	2.1403	2.1783	4.1191	3.0316	3.9184	2.1426	2.1452	2.1411
C4	2.5770	1.5090	3.3036		4.4352	2.3997	3.4754	2.6710	3.4310	1.0879	1.0925	1.0936	5.0611	4.3028	5.1595
C5	2.5770	3.3036	1.5090	4.4352		3.4754	2.3997	3.4310	2.6710	5.0611	4.3028	5.1595	1.0879	1.0925	1.0936
O6	2.3908	1.2123	3.1436	2.3997	3.4754		4.0005	3.2412	2.5578	2.5531	3.1455	3.0640	4.2961	2.8257	4.0723
O7	2.3908	3.1436	1.2123	3.4754	2.3997	4.0005		2.5578	3.2412	4.2961	2.8257	4.0723	2.5531	3.1455	3.0640
H8	1.0899	2.1783	2.1403	2.6710	3.4310	3.2412	2.5578		1.7947	3.7307	2.7076	2.6411	4.2523	3.7856	3.6536
H9	1.0899	2.1403	2.1783	3.4310	2.6710	2.5578	3.2412	1.7947		4.2523	3.7856	3.6536	3.7307	2.7076	2.6411
H10	3.4975	2.1426	4.1191	1.0879	5.0611	2.5531	4.2961	3.7307	4.2523		1.7921	1.7808	5.6160	4.7472	5.8705
H11	2.7538	2.1452	3.0316	1.0925	4.3028	3.1455	2.8257	2.7076	3.7856	1.7921		1.7567	4.7472	4.3874	5.0984
H12	2.9030	2.1411	3.9184	1.0936	5.1595	3.0640	4.0723	2.6411	3.6536	1.7808	1.7567		5.8705	5.0984	5.7383
H13	3.4975	4.1191	2.1426	5.0611	1.0879	4.2961	2.5531	4.2523	3.7307	5.6160	4.7472	5.8705		1.7921	1.7808
H14	2.7538	3.0316	2.1452	4.3028	1.0925	2.8257	3.1455	3.7856	2.7076	4.7472	4.3874	5.0984	1.7921		1.7567
H15	2.9030	3.9184	2.1411	5.1595	1.0936	4.0723	3.0640	3.6536	2.6411	5.8705	5.0984	5.7383	1.7808	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.855	C1	C2	O6	120.736
C1	C3	C5	115.855	C1	C3	O7	120.736
C2	C1	C3	106.987	C2	C1	H8	111.236
C2	C1	H9	108.244	C2	C4	H10	110.132
C2	C4	H11	110.064	C2	C4	H12	109.672
C3	C1	H8	108.244	C3	C1	H9	111.236
C3	C5	H13	110.132	C3	C5	H14	110.064
C3	C5	H15	109.672	C4	C2	O6	123.357
C5	C3	O7	123.357	H8	C1	H9	110.843
H10	C4	H11	110.546	H10	C4	H12	109.426
H11	C4	H12	106.943	H13	C5	H14	110.546
H13	C5	H15	109.426	H14	C5	H15	106.943

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)