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	hartrees
Energy at 0K	-344.798781
Energy at 298.15K	-344.807358
HF Energy	-343.751225
Nuclear repulsion energy	295.915348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3071	4.97
2	A	3179	3028	3.32
3	A	3119	2971	2.74
4	A	3085	2938	0.03
5	A	1787	1702	12.97
6	A	1474	1404	22.49
7	A	1472	1402	0.01
8	A	1456	1387	10.45
9	A	1387	1321	9.75
10	A	1279	1219	21.08
11	A	1139	1085	1.10
12	A	1072	1022	0.30
13	A	948	903	1.10
14	A	807	768	0.36
15	A	625	596	1.77
16	A	488	465	5.88
17	A	321	306	0.66
18	A	190	181	0.08
19	A	149	142	0.57
20	A	64	61	5.84
21	B	3224	3070	4.52
22	B	3205	3052	4.43
23	B	3179	3028	0.40
24	B	3085	2938	4.21
25	B	1767	1684	197.89
26	B	1473	1403	1.55
27	B	1463	1393	22.63
28	B	1385	1320	98.32
29	B	1255	1195	162.06
30	B	1199	1142	65.15
31	B	1063	1013	1.55
32	B	994	947	0.50
33	B	910	867	11.76
34	B	825	786	6.67
35	B	545	519	24.94
36	B	498	475	1.55
37	B	415	395	0.86
38	B	189	180	0.37
39	B	70	67	9.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.033
C2	0.000	1.224	0.108
C3	0.000	-1.224	0.108
C4	-1.367	1.718	-0.310
C5	1.367	-1.718	-0.310
O6	1.048	1.710	-0.294
O7	-1.048	-1.710	-0.294
H8	-0.909	-0.030	1.653
H9	0.909	0.030	1.653
H10	-1.274	2.470	-1.107
H11	-1.979	0.863	-0.644
H12	-1.877	2.162	0.563
H13	1.274	-2.470	-1.107
H14	1.979	-0.863	-0.644
H15	1.877	-2.162	0.563

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5336	1.5336	2.5740	2.5740	2.4043	2.4043	1.1005	1.1005	3.5068	2.7336	2.9011	3.5068	2.7336	2.9011
C2	1.5336		2.4479	1.5131	3.2715	1.2232	3.1410	2.1867	2.1532	2.1565	2.1476	2.1466	4.0916	2.9730	3.8978
C3	1.5336	2.4479		3.2715	1.5131	3.1410	1.2232	2.1532	2.1867	4.0916	2.9730	3.8978	2.1565	2.1476	2.1466
C4	2.5740	1.5131	3.2715		4.3922	2.4155	3.4429	2.6680	3.4474	1.0989	1.1031	1.1037	5.0149	4.2395	5.1326
C5	2.5740	3.2715	1.5131	4.3922		3.4429	2.4155	3.4474	2.6680	5.0149	4.2395	5.1326	1.0989	1.1031	1.1037
O6	2.4043	1.2232	3.1410	2.4155	3.4429		4.0105	3.2623	2.5750	2.5747	3.1623	3.0810	4.2634	2.7583	4.0508
O7	2.4043	3.1410	1.2232	3.4429	2.4155	4.0105		2.5750	3.2623	4.2634	2.7583	4.0508	2.5747	3.1623	3.0810
H8	1.1005	2.1867	2.1532	2.6680	3.4474	3.2623	2.5750		1.8184	3.7407	2.6866	2.6319	4.2814	3.7826	3.6731
H9	1.1005	2.1532	2.1867	3.4474	2.6680	2.5750	3.2623	1.8184		4.2814	3.7826	3.6731	3.7407	2.6866	2.6319
H10	3.5068	2.1565	4.0916	1.0989	5.0149	2.5747	4.2634	3.7407	4.2814		1.8141	1.8018	5.5573	4.6797	5.8449
H11	2.7336	2.1476	2.9730	1.1031	4.2395	3.1623	2.7583	2.6866	3.7826	1.8141		1.7761	4.6797	4.3176	5.0471
H12	2.9011	2.1466	3.8978	1.1037	5.1326	3.0810	4.0508	2.6319	3.6731	1.8018	1.7761		5.8449	5.0471	5.7256
H13	3.5068	4.0916	2.1565	5.0149	1.0989	4.2634	2.5747	4.2814	3.7407	5.5573	4.6797	5.8449		1.8141	1.8018
H14	2.7336	2.9730	2.1476	4.2395	1.1031	2.7583	3.1623	3.7826	2.6866	4.6797	4.3176	5.0471	1.8141		1.7761
H15	2.9011	3.8978	2.1466	5.1326	1.1037	4.0508	3.0810	3.6731	2.6319	5.8449	5.0471	5.7256	1.8018	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.309	C1	C2	O6	121.002
C1	C3	C5	115.309	C1	C3	O7	121.002
C2	C1	C3	105.894	C2	C1	H8	111.160
C2	C1	H9	108.541	C2	C4	H10	110.298
C2	C4	H11	109.346	C2	C4	H12	109.239
C3	C1	H8	108.541	C3	C1	H9	111.160
C3	C5	H13	110.298	C3	C5	H14	109.346
C3	C5	H15	109.239	C4	C2	O6	123.613
C5	C3	O7	123.613	H8	C1	H9	111.419
H10	C4	H11	110.936	H10	C4	H12	109.770
H11	C4	H12	107.187	H13	C5	H14	110.936
H13	C5	H15	109.770	H14	C5	H15	107.187

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)