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	hartrees
Energy at 0K	-345.214159
Energy at 298.15K	-345.222637
HF Energy	-344.968992
Nuclear repulsion energy	293.408865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3191	7.73
2	A	3135	3135	6.56
3	A	3102	3102	3.00
4	A	3065	3065	0.30
5	A	1695	1695	8.22
6	A	1536	1536	9.83
7	A	1535	1535	15.36
8	A	1521	1521	14.10
9	A	1457	1457	4.49
10	A	1310	1310	30.24
11	A	1180	1180	1.93
12	A	1119	1119	1.08
13	A	988	988	0.96
14	A	800	800	0.05
15	A	635	635	1.42
16	A	484	484	7.08
17	A	331	331	0.84
18	A	172	172	0.09
19	A	147	147	1.17
20	A	56	56	8.93
21	B	3191	3191	8.28
22	B	3174	3174	5.87
23	B	3134	3134	1.42
24	B	3065	3065	3.54
25	B	1673	1673	171.87
26	B	1535	1535	2.58
27	B	1529	1529	43.62
28	B	1458	1458	81.78
29	B	1309	1309	50.33
30	B	1237	1237	224.37
31	B	1089	1089	13.41
32	B	1053	1053	0.94
33	B	931	931	17.06
34	B	816	816	7.26
35	B	544	544	26.85
36	B	503	503	1.66
37	B	417	417	1.20
38	B	170	170	0.58
39	B	35	35	12.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.010
C2	0.000	1.244	0.111
C3	0.000	-1.244	0.111
C4	-1.351	1.763	-0.318
C5	1.351	-1.763	-0.318
O6	1.077	1.747	-0.272
O7	-1.077	-1.747	-0.272
H8	-0.897	-0.022	1.633
H9	0.897	0.022	1.633
H10	-1.229	2.527	-1.087
H11	-1.967	0.938	-0.695
H12	-1.877	2.195	0.542
H13	1.229	-2.527	-1.087
H14	1.967	-0.938	-0.695
H15	1.877	-2.195	0.542

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5341	1.5341	2.5876	2.5876	2.4199	2.4199	1.0927	1.0927	3.5064	2.7667	2.9261	3.5064	2.7667	2.9261
C2	1.5341		2.4871	1.5095	3.3239	1.2491	3.2017	2.1728	2.1478	2.1438	2.1473	2.1483	4.1432	3.0461	3.9414
C3	1.5341	2.4871		3.3239	1.5095	3.2017	1.2491	2.1478	2.1728	4.1432	3.0461	3.9414	2.1438	2.1473	2.1483
C4	2.5876	1.5095	3.3239		4.4418	2.4278	3.5212	2.6827	3.4485	1.0909	1.0961	1.0969	5.0650	4.2946	5.1794
C5	2.5876	3.3239	1.5095	4.4418		3.5212	2.4278	3.4485	2.6827	5.0650	4.2946	5.1794	1.0909	1.0961	1.0969
O6	2.4199	1.2491	3.2017	2.4278	3.5212		4.1046	3.2643	2.5767	2.5672	3.1771	3.0966	4.3540	2.8607	4.1044
O7	2.4199	3.2017	1.2491	3.5212	2.4278	4.1046		2.5767	3.2643	4.3540	2.8607	4.1044	2.5672	3.1771	3.0966
H8	1.0927	2.1728	2.1478	2.6827	3.4485	3.2643	2.5767		1.7953	3.7424	2.7357	2.6581	4.2661	3.8029	3.6897
H9	1.0927	2.1478	2.1728	3.4485	2.6827	2.5767	3.2643	1.7953		4.2661	3.8029	3.6897	3.7424	2.7357	2.6581
H10	3.5064	2.1438	4.1432	1.0909	5.0650	2.5672	4.3540	3.7424	4.2661		1.7947	1.7841	5.6207	4.7306	5.8827
H11	2.7667	2.1473	3.0461	1.0961	4.2946	3.1771	2.8607	2.7357	3.8029	1.7947		1.7655	4.7306	4.3580	5.1112
H12	2.9261	2.1483	3.9414	1.0969	5.1794	3.0966	4.1044	2.6581	3.6897	1.7841	1.7655		5.8827	5.1112	5.7769
H13	3.5064	4.1432	2.1438	5.0650	1.0909	4.3540	2.5672	4.2661	3.7424	5.6207	4.7306	5.8827		1.7947	1.7841
H14	2.7667	3.0461	2.1473	4.2946	1.0961	2.8607	3.1771	3.8029	2.7357	4.7306	4.3580	5.1112	1.7947		1.7655
H15	2.9261	3.9414	2.1483	5.1794	1.0969	4.1044	3.0966	3.6897	2.6581	5.8827	5.1112	5.7769	1.7841	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.461	C1	C2	O6	120.451
C1	C3	C5	116.461	C1	C3	O7	120.451
C2	C1	C3	108.314	C2	C1	H8	110.489
C2	C1	H9	108.531	C2	C4	H10	110.017
C2	C4	H11	109.984	C2	C4	H12	110.011
C3	C1	H8	108.531	C3	C1	H9	110.489
C3	C5	H13	110.017	C3	C5	H14	109.984
C3	C5	H15	110.011	C4	C2	O6	123.028
C5	C3	O7	123.028	H8	C1	H9	110.465
H10	C4	H11	110.293	H10	C4	H12	109.264
H11	C4	H12	107.227	H13	C5	H14	110.293
H13	C5	H15	109.264	H14	C5	H15	107.227

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B2PLYP=FULL/6-31G

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/6-31G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)