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	hartrees
Energy at 0K	-344.804254
Energy at 298.15K	-344.812740
HF Energy	-343.745118
Nuclear repulsion energy	296.206649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3062	4.93
2	A	3205	3015	3.80
3	A	3151	2964	2.38
4	A	3117	2932	0.19
5	A	1761	1656	13.07
6	A	1521	1430	1.01
7	A	1515	1425	22.56
8	A	1504	1415	8.28
9	A	1431	1346	6.07
10	A	1306	1229	20.09
11	A	1169	1100	0.68
12	A	1091	1026	0.00
13	A	971	913	1.01
14	A	812	764	0.17
15	A	627	590	1.40
16	A	491	462	6.25
17	A	324	305	0.80
18	A	162	152	0.00
19	A	145	137	1.01
20	A	58	54	8.24
21	B	3255	3062	5.66
22	B	3232	3040	3.12
23	B	3205	3014	0.53
24	B	3117	2932	3.47
25	B	1738	1635	235.02
26	B	1515	1425	2.63
27	B	1512	1422	30.08
28	B	1430	1345	80.08
29	B	1286	1210	130.76
30	B	1227	1154	99.80
31	B	1082	1018	3.95
32	B	1019	958	1.03
33	B	926	871	12.46
34	B	829	780	7.66
35	B	552	519	22.64
36	B	497	468	1.81
37	B	419	394	1.87
38	B	163	154	0.07
39	B	58	54	12.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.020
C2	0.000	1.222	0.106
C3	0.000	-1.222	0.106
C4	-1.347	1.752	-0.305
C5	1.347	-1.752	-0.305
O6	1.061	1.702	-0.291
O7	-1.061	-1.702	-0.291
H8	-0.898	-0.030	1.636
H9	0.898	0.030	1.636
H10	-1.229	2.521	-1.064
H11	-1.966	0.933	-0.678
H12	-1.852	2.168	0.568
H13	1.229	-2.521	-1.064
H14	1.966	-0.933	-0.678
H15	1.852	-2.168	0.568

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5260	1.5260	2.5771	2.5771	2.3961	2.3961	1.0893	1.0893	3.4938	2.7602	2.8872	3.4938	2.7602	2.8872
C2	1.5260		2.4443	1.5051	3.2908	1.2306	3.1359	2.1712	2.1375	2.1366	2.1359	2.1305	4.1094	3.0208	3.8908
C3	1.5260	2.4443		3.2908	1.5051	3.1359	1.2306	2.1375	2.1712	4.1094	3.0208	3.8908	2.1366	2.1359	2.1305
C4	2.5771	1.5051	3.2908		4.4200	2.4093	3.4654	2.6733	3.4317	1.0866	1.0912	1.0917	5.0462	4.2807	5.1349
C5	2.5771	3.2908	1.5051	4.4200		3.4654	2.4093	3.4317	2.6733	5.0462	4.2807	5.1349	1.0866	1.0912	1.0917
O6	2.3961	1.2306	3.1359	2.4093	3.4654		4.0113	3.2482	2.5567	2.5520	3.1469	3.0733	4.2958	2.8127	4.0423
O7	2.3961	3.1359	1.2306	3.4654	2.4093	4.0113		2.5567	3.2482	4.2958	2.8127	4.0423	2.5520	3.1469	3.0733
H8	1.0893	2.1712	2.1375	2.6733	3.4317	3.2482	2.5567		1.7964	3.7290	2.7248	2.6235	4.2447	3.7910	3.6436
H9	1.0893	2.1375	2.1712	3.4317	2.6733	2.5567	3.2482	1.7964		4.2447	3.7910	3.6436	3.7290	2.7248	2.6235
H10	3.4938	2.1366	4.1094	1.0866	5.0462	2.5520	4.2958	3.7290	4.2447		1.7919	1.7826	5.6081	4.7204	5.8430
H11	2.7602	2.1359	3.0208	1.0912	4.2807	3.1469	2.8127	2.7248	3.7910	1.7919		1.7581	4.7204	4.3519	5.0743
H12	2.8872	2.1305	3.8908	1.0917	5.1349	3.0733	4.0423	2.6235	3.6436	1.7826	1.7581		5.8430	5.0743	5.7033
H13	3.4938	4.1094	2.1366	5.0462	1.0866	4.2958	2.5520	4.2447	3.7290	5.6081	4.7204	5.8430		1.7919	1.7826
H14	2.7602	3.0208	2.1359	4.2807	1.0912	2.8127	3.1469	3.7910	2.7248	4.7204	4.3519	5.0743	1.7919		1.7581
H15	2.8872	3.8908	2.1305	5.1349	1.0917	4.0423	3.0733	3.6436	2.6235	5.8430	5.0743	5.7033	1.7826	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.464	C1	C2	O6	120.359
C1	C3	C5	116.464	C1	C3	O7	120.359
C2	C1	C3	106.428	C2	C1	H8	111.138
C2	C1	H9	108.475	C2	C4	H10	110.008
C2	C4	H11	109.675	C2	C4	H12	109.222
C3	C1	H8	108.475	C3	C1	H9	111.138
C3	C5	H13	110.008	C3	C5	H14	109.675
C3	C5	H15	109.222	C4	C2	O6	123.138
C5	C3	O7	123.138	H8	C1	H9	111.099
H10	C4	H11	110.741	H10	C4	H12	109.842
H11	C4	H12	107.300	H13	C5	H14	110.741
H13	C5	H15	109.842	H14	C5	H15	107.300

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)