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	hartrees
Energy at 0K	-345.508882
Energy at 298.15K	-345.517133
HF Energy	-345.508882
Nuclear repulsion energy	295.243964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3051	5.57
2	A	3024	2990	2.89
3	A	3005	2971	1.83
4	A	2965	2931	0.26
5	A	1730	1711	17.54
6	A	1422	1406	6.98
7	A	1416	1400	16.10
8	A	1403	1388	5.93
9	A	1329	1314	5.58
10	A	1228	1214	20.16
11	A	1098	1086	1.34
12	A	1032	1021	0.54
13	A	904	894	1.37
14	A	765	756	0.22
15	A	606	599	1.96
16	A	472	466	4.31
17	A	314	311	0.88
18	A	160	158	0.01
19	A	137	136	0.83
20	A	64	63	7.82
21	B	3085	3050	6.92
22	B	3075	3040	4.29
23	B	3023	2990	0.01
24	B	2964	2931	2.20
25	B	1698	1679	372.64
26	B	1416	1400	0.66
27	B	1410	1394	28.70
28	B	1327	1312	94.12
29	B	1184	1171	91.00
30	B	1142	1130	228.31
31	B	1018	1007	12.41
32	B	955	945	3.41
33	B	858	848	38.99
34	B	784	775	21.48
35	B	531	525	25.70
36	B	483	477	0.95
37	B	398	393	2.25
38	B	159	158	0.16
39	B	46	45	10.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.008
C2	0.000	1.241	0.102
C3	0.000	-1.241	0.102
C4	-1.357	1.751	-0.311
C5	1.357	-1.751	-0.311
O6	1.048	1.738	-0.276
O7	-1.048	-1.738	-0.276
H8	-0.905	-0.031	1.626
H9	0.905	0.031	1.626
H10	-1.260	2.527	-1.076
H11	-1.974	0.915	-0.676
H12	-1.878	2.160	0.568
H13	1.260	-2.527	-1.076
H14	1.974	-0.915	-0.676
H15	1.878	-2.160	0.568

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5360	1.5360	2.5778	2.5778	2.4016	2.4016	1.0965	1.0965	3.5095	2.7516	2.8962	3.5095	2.7516	2.8962
C2	1.5360		2.4819	1.5075	3.3109	1.2199	3.1807	2.1812	2.1458	2.1520	2.1472	2.1424	4.1443	3.0256	3.9133
C3	1.5360	2.4819		3.3109	1.5075	3.1807	1.2199	2.1458	2.1812	4.1443	3.0256	3.9133	2.1520	2.1472	2.1424
C4	2.5778	1.5075	3.3109		4.4301	2.4050	3.5028	2.6701	3.4389	1.0947	1.1008	1.1012	5.0729	4.2826	5.1514
C5	2.5778	3.3109	1.5075	4.4301		3.5028	2.4050	3.4389	2.6701	5.0729	4.2826	5.1514	1.0947	1.1008	1.1012
O6	2.4016	1.2199	3.1807	2.4050	3.5028		4.0590	3.2498	2.5602	2.5664	3.1574	3.0743	4.3451	2.8392	4.0748
O7	2.4016	3.1807	1.2199	3.5028	2.4050	4.0590		2.5602	3.2498	4.3451	2.8392	4.0748	2.5664	3.1574	3.0743
H8	1.0965	2.1812	2.1458	2.6701	3.4389	3.2498	2.5602		1.8109	3.7379	2.7091	2.6206	4.2685	3.7912	3.6604
H9	1.0965	2.1458	2.1812	3.4389	2.6701	2.5602	3.2498	1.8109		4.2685	3.7912	3.6604	3.7379	2.7091	2.6206
H10	3.5095	2.1520	4.1443	1.0947	5.0729	2.5664	4.3451	3.7379	4.2685		1.8079	1.7949	5.6477	4.7405	5.8759
H11	2.7516	2.1472	3.0256	1.1008	4.2826	3.1574	2.8392	2.7091	3.7912	1.8079		1.7631	4.7405	4.3526	5.0845
H12	2.8962	2.1424	3.9133	1.1012	5.1514	3.0743	4.0748	2.6206	3.6604	1.7949	1.7631		5.8759	5.0845	5.7253
H13	3.5095	4.1443	2.1520	5.0729	1.0947	4.3451	2.5664	4.2685	3.7379	5.6477	4.7405	5.8759		1.8079	1.7949
H14	2.7516	3.0256	2.1472	4.2826	1.1008	2.8392	3.1574	3.7912	2.7091	4.7405	4.3526	5.0845	1.8079		1.7631
H15	2.8962	3.9133	2.1424	5.1514	1.1012	4.0748	3.0743	3.6604	2.6206	5.8759	5.0845	5.7253	1.7949	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.765	C1	C2	O6	120.821
C1	C3	C5	115.765	C1	C3	O7	120.821
C2	C1	C3	107.779	C2	C1	H8	110.801
C2	C1	H9	108.035	C2	C4	H10	110.578
C2	C4	H11	109.832	C2	C4	H12	109.437
C3	C1	H8	108.035	C3	C1	H9	110.801
C3	C5	H13	110.578	C3	C5	H14	109.832
C3	C5	H15	109.437	C4	C2	O6	123.377
C5	C3	O7	123.377	H8	C1	H9	111.341
H10	C4	H11	110.858	H10	C4	H12	109.648
H11	C4	H12	106.392	H13	C5	H14	110.858
H13	C5	H15	109.648	H14	C5	H15	106.392

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.055
2	C	0.602
3	C	0.602
4	C	-0.621
5	C	-0.621
6	O	-0.740
7	O	-0.740
8	H	0.147
9	H	0.147
10	H	0.200
11	H	0.226
12	H	0.214
13	H	0.200
14	H	0.226
15	H	0.214

	x	y	z
x	11.533	-0.464	0.000
y	-0.464	12.294	0.000
z	0.000	0.000	8.806

<r²>	231.874
(<r²>)^1/2	15.227

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)