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	hartrees
Energy at 0K	-345.512469
Energy at 298.15K	-345.520908
HF Energy	-345.141441
Nuclear repulsion energy	295.642200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3061	6.70
2	A	3126	3007	5.27
3	A	3095	2977	3.31
4	A	3054	2937	0.39
5	A	1760	1693	18.05
6	A	1468	1412	10.62
7	A	1462	1406	10.69
8	A	1448	1392	7.09
9	A	1382	1329	6.46
10	A	1275	1227	17.92
11	A	1138	1095	0.70
12	A	1068	1028	0.29
13	A	943	907	1.10
14	A	795	765	0.14
15	A	625	601	1.36
16	A	486	467	6.59
17	A	320	308	0.90
18	A	170	164	0.00
19	A	142	137	0.91
20	A	55	52	8.23
21	B	3182	3061	7.61
22	B	3172	3050	5.50
23	B	3126	3006	0.42
24	B	3053	2937	3.08
25	B	1733	1667	321.82
26	B	1463	1407	1.11
27	B	1453	1397	27.63
28	B	1380	1327	85.05
29	B	1246	1198	145.57
30	B	1196	1150	104.44
31	B	1057	1017	5.14
32	B	989	951	0.98
33	B	900	866	17.32
34	B	812	781	9.33
35	B	543	523	25.98
36	B	495	476	1.61
37	B	410	394	2.35
38	B	169	162	0.04
39	B	53	51	12.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.017
C2	0.000	1.232	0.105
C3	0.000	-1.232	0.105
C4	-1.352	1.759	-0.308
C5	1.352	-1.759	-0.308
O6	1.051	1.714	-0.287
O7	-1.051	-1.714	-0.287
H8	-0.905	-0.031	1.634
H9	0.905	0.031	1.634
H10	-1.240	2.532	-1.073
H11	-1.975	0.930	-0.675
H12	-1.861	2.176	0.574
H13	1.240	-2.532	-1.073
H14	1.975	-0.930	-0.675
H15	1.861	-2.176	0.574

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5329	1.5329	2.5839	2.5839	2.3968	2.3968	1.0958	1.0958	3.5099	2.7617	2.8974	3.5099	2.7617	2.8974
C2	1.5329		2.4644	1.5088	3.3083	1.2213	3.1528	2.1799	2.1448	2.1488	2.1446	2.1386	4.1348	3.0305	3.9115
C3	1.5329	2.4644		3.3083	1.5088	3.1528	1.2213	2.1448	2.1799	4.1348	3.0305	3.9115	2.1488	2.1446	2.1386
C4	2.5839	1.5088	3.3083		4.4370	2.4043	3.4859	2.6783	3.4426	1.0941	1.0993	1.1000	5.0713	4.2937	5.1561
C5	2.5839	3.3083	1.5088	4.4370		3.4859	2.4043	3.4426	2.6783	5.0713	4.2937	5.1561	1.0941	1.0993	1.1000
O6	2.3968	1.2213	3.1528	2.4043	3.4859		4.0218	3.2501	2.5586	2.5573	3.1501	3.0719	4.3224	2.8276	4.0658
O7	2.3968	3.1528	1.2213	3.4859	2.4043	4.0218		2.5586	3.2501	4.3224	2.8276	4.0658	2.5573	3.1501	3.0719
H8	1.0958	2.1799	2.1448	2.6783	3.4426	3.2501	2.5586		1.8108	3.7432	2.7201	2.6284	4.2650	3.7990	3.6574
H9	1.0958	2.1448	2.1799	3.4426	2.6783	2.5586	3.2501	1.8108		4.2650	3.7990	3.6574	3.7432	2.7201	2.6284
H10	3.5099	2.1488	4.1348	1.0941	5.0713	2.5573	4.3224	3.7432	4.2650		1.8066	1.7960	5.6389	4.7417	5.8735
H11	2.7617	2.1446	3.0305	1.0993	4.2937	3.1501	2.8276	2.7201	3.7990	1.8066		1.7675	4.7417	4.3660	5.0913
H12	2.8974	2.1386	3.9115	1.1000	5.1561	3.0719	4.0658	2.6284	3.6574	1.7960	1.7675		5.8735	5.0913	5.7266
H13	3.5099	4.1348	2.1488	5.0713	1.0941	4.3224	2.5573	4.2650	3.7432	5.6389	4.7417	5.8735		1.8066	1.7960
H14	2.7617	3.0305	2.1446	4.2937	1.0993	2.8276	3.1501	3.7990	2.7201	4.7417	4.3660	5.0913	1.8066		1.7675
H15	2.8974	3.9115	2.1386	5.1561	1.1000	4.0658	3.0719	3.6574	2.6284	5.8735	5.0913	5.7266	1.7960	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.307	C1	C2	O6	120.547
C1	C3	C5	116.307	C1	C3	O7	120.547
C2	C1	C3	106.991	C2	C1	H8	110.956
C2	C1	H9	108.208	C2	C4	H10	110.266
C2	C4	H11	109.629	C2	C4	H12	109.118
C3	C1	H8	108.208	C3	C1	H9	110.956
C3	C5	H13	110.266	C3	C5	H14	109.629
C3	C5	H15	109.118	C4	C2	O6	123.101
C5	C3	O7	123.101	H8	C1	H9	111.441
H10	C4	H11	110.910	H10	C4	H12	109.881
H11	C4	H12	106.964	H13	C5	H14	110.910
H13	C5	H15	109.881	H14	C5	H15	106.964

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B2PLYP=FULL/aug-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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)