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	hartrees
Energy at 0K	-339.740364
Energy at 298.15K	-339.748202
HF Energy	-339.333168
Nuclear repulsion energy	285.970024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3560	3165	0.26
2	A	3545	3151	0.58
3	A	3396	3019	0.15
4	A	3368	2994	0.00
5	A	1779	1581	0.07
6	A	1712	1522	3.36
7	A	1706	1516	0.42
8	A	1675	1489	0.42
9	A	1585	1409	1.08
10	A	1359	1208	28.88
11	A	1245	1106	12.56
12	A	1150	1022	0.60
13	A	1058	940	0.55
14	A	822	731	0.00
15	A	625	555	0.82
16	A	454	404	4.90
17	A	334	297	0.13
18	A	153	136	0.38
19	A	128	114	0.08
20	A	30	27	1.83
21	B	3560	3165	0.57
22	B	3545	3151	0.25
23	B	3525	3133	0.36
24	B	3368	2994	0.04
25	B	1763	1567	21.54
26	B	1712	1522	2.39
27	B	1704	1515	14.87
28	B	1585	1409	3.89
29	B	1421	1263	16.30
30	B	1287	1144	145.94
31	B	1147	1019	6.21
32	B	1105	983	0.26
33	B	991	881	2.11
34	B	855	760	1.71
35	B	523	465	13.70
36	B	486	432	1.03
37	B	386	343	0.09
38	B	130	116	0.00
39	B	52	46	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.025
C2	-0.601	1.151	0.132
C3	0.601	-1.151	0.132
C4	-1.989	0.821	-0.515
C5	1.989	-0.821	-0.515
O6	0.000	2.247	-0.054
O7	0.000	-2.247	-0.054
H8	-0.798	-0.420	1.666
H9	0.798	0.420	1.666
H10	-2.296	1.632	-1.197
H11	-1.932	-0.125	-1.080
H12	-2.755	0.705	0.271
H13	2.296	-1.632	-1.197
H14	1.932	0.125	-1.080
H15	2.755	-0.705	0.271

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5766	1.5766	2.6467	2.6467	2.4931	2.4931	1.1061	1.1061	3.5885	2.8599	2.9417	3.5885	2.8599	2.9417
C2	1.5766		2.5976	1.5668	3.3194	1.2633	3.4563	2.2052	2.2012	2.2072	2.2067	2.2041	4.2318	2.9890	3.8373
C3	1.5766	2.5976		3.3194	1.5668	3.4563	1.2633	2.2012	2.2052	4.2318	2.9890	3.8373	2.2072	2.2067	2.2041
C4	2.6467	1.5668	3.3194		4.3040	2.4903	3.6858	2.7781	3.5618	1.1030	1.1038	1.1039	4.9851	4.0219	5.0450
C5	2.6467	3.3194	1.5668	4.3040		3.6858	2.4903	3.5618	2.7781	4.9851	4.0219	5.0450	1.1030	1.1038	1.1039
O6	2.4931	1.2633	3.4563	2.4903	3.6858		4.4942	3.2727	2.6332	2.6377	3.2268	3.1738	4.6507	3.0471	4.0507
O7	2.4931	3.4563	1.2633	3.6858	2.4903	4.4942		2.6332	3.2727	4.6507	3.0471	4.0507	2.6377	3.2268	3.1738
H8	1.1061	2.2052	2.2012	2.7781	3.5618	3.2727	2.6332		1.8037	3.8280	2.9851	2.6530	4.3864	3.9099	3.8271
H9	1.1061	2.2012	2.2052	3.5618	2.7781	2.6332	3.2727	1.8037		4.3864	3.9099	3.8271	3.8280	2.9851	2.6530
H10	3.5885	2.2072	4.2318	1.1030	4.9851	2.6377	4.6507	3.8280	4.3864		1.7989	1.7962	5.6349	4.4902	5.7560
H11	2.8599	2.2067	2.9890	1.1038	4.0219	3.2268	3.0471	2.9851	3.9099	1.7989		1.7867	4.4902	3.8717	4.9116
H12	2.9417	2.2041	3.8373	1.1039	5.0450	3.1738	4.0507	2.6530	3.8271	1.7962	1.7867		5.7560	4.9116	5.6868
H13	3.5885	4.2318	2.2072	4.9851	1.1030	4.6507	2.6377	4.3864	3.8280	5.6349	4.4902	5.7560		1.7989	1.7962
H14	2.8599	2.9890	2.2067	4.0219	1.1038	3.0471	3.2268	3.9099	2.9851	4.4902	3.8717	4.9116	1.7989		1.7867
H15	2.9417	3.8373	2.2041	5.0450	1.1039	4.0507	3.1738	3.8271	2.6530	5.7560	4.9116	5.6868	1.7962	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.701	C1	C2	O6	122.389
C1	C3	C5	114.701	C1	C3	O7	122.389
C2	C1	C3	110.932	C2	C1	H8	109.314
C2	C1	H9	109.009	C2	C4	H10	110.320
C2	C4	H11	110.232	C2	C4	H12	110.028
C3	C1	H8	109.009	C3	C1	H9	109.314
C3	C5	H13	110.320	C3	C5	H14	110.232
C3	C5	H15	110.028	C4	C2	O6	122.908
C5	C3	O7	122.908	H8	C1	H9	109.240
H10	C4	H11	109.207	H10	C4	H12	108.956
H11	C4	H12	108.051	H13	C5	H14	109.207
H13	C5	H15	108.956	H14	C5	H15	108.051

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)