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	hartrees
Energy at 0K	-344.719425
Energy at 298.15K	-344.727982
HF Energy	-343.722906
Nuclear repulsion energy	296.643958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3052	4.70
2	A	3189	3007	3.06
3	A	3135	2957	1.43
4	A	3106	2929	0.19
5	A	1789	1687	10.45
6	A	1536	1448	0.08
7	A	1534	1446	23.50
8	A	1520	1433	9.76
9	A	1444	1362	9.03
10	A	1315	1240	25.20
11	A	1176	1109	1.41
12	A	1106	1043	0.37
13	A	977	921	0.71
14	A	817	770	0.18
15	A	632	596	1.45
16	A	493	465	6.79
17	A	326	308	0.83
18	A	176	166	0.10
19	A	151	142	0.76
20	A	61	58	6.92
21	B	3237	3052	4.29
22	B	3211	3028	3.36
23	B	3189	3007	0.56
24	B	3106	2929	1.85
25	B	1769	1668	175.60
26	B	1534	1446	2.41
27	B	1530	1443	26.91
28	B	1444	1362	92.80
29	B	1291	1217	153.21
30	B	1233	1163	88.24
31	B	1089	1027	2.69
32	B	1032	973	0.71
33	B	930	877	10.44
34	B	829	782	6.45
35	B	552	521	24.79
36	B	500	472	1.33
37	B	421	397	1.35
38	B	175	165	0.27
39	B	70	66	11.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.032
C2	0.000	1.218	0.112
C3	0.000	-1.218	0.112
C4	-1.354	1.722	-0.316
C5	1.354	-1.722	-0.316
O6	1.057	1.700	-0.287
O7	-1.057	-1.700	-0.287
H8	-0.900	-0.030	1.651
H9	0.900	0.030	1.651
H10	-1.239	2.473	-1.099
H11	-1.962	0.884	-0.670
H12	-1.871	2.162	0.544
H13	1.239	-2.473	-1.099
H14	1.962	-0.884	-0.670
H15	1.871	-2.162	0.544

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5265	1.5265	2.5723	2.5723	2.3966	2.3966	1.0929	1.0929	3.4916	2.7434	2.9004	3.4916	2.7434	2.9004
C2	1.5265		2.4362	1.5067	3.2654	1.2276	3.1286	2.1766	2.1426	2.1392	2.1383	2.1397	4.0775	2.9798	3.8871
C3	1.5265	2.4362		3.2654	1.5067	3.1286	1.2276	2.1426	2.1766	4.0775	2.9798	3.8871	2.1392	2.1383	2.1397
C4	2.5723	1.5067	3.2654		4.3816	2.4106	3.4352	2.6734	3.4371	1.0904	1.0947	1.0953	4.9940	4.2325	5.1211
C5	2.5723	3.2654	1.5067	4.3816		3.4352	2.4106	3.4371	2.6734	4.9940	4.2325	5.1211	1.0904	1.0947	1.0953
O6	2.3966	1.2276	3.1286	2.4106	3.4352		4.0026	3.2520	2.5625	2.5551	3.1504	3.0780	4.2550	2.7644	4.0327
O7	2.3966	3.1286	1.2276	3.4352	2.4106	4.0026		2.5625	3.2520	4.2550	2.7644	4.0327	2.5551	3.1504	3.0780
H8	1.0929	2.1766	2.1426	2.6734	3.4371	3.2520	2.5625		1.8011	3.7339	2.7109	2.6407	4.2552	3.7824	3.6673
H9	1.0929	2.1426	2.1766	3.4371	2.6734	2.5625	3.2520	1.8011		4.2552	3.7824	3.6673	3.7339	2.7109	2.6407
H10	3.4916	2.1392	4.0775	1.0904	4.9940	2.5551	4.2550	3.7339	4.2552		1.7978	1.7870	5.5326	4.6588	5.8183
H11	2.7434	2.1383	2.9798	1.0947	4.2325	3.1504	2.7644	2.7109	3.7824	1.7978		1.7642	4.6588	4.3043	5.0440
H12	2.9004	2.1397	3.8871	1.0953	5.1211	3.0780	4.0327	2.6407	3.6673	1.7870	1.7642		5.8183	5.0440	5.7180
H13	3.4916	4.0775	2.1392	4.9940	1.0904	4.2550	2.5551	4.2552	3.7339	5.5326	4.6588	5.8183		1.7978	1.7870
H14	2.7434	2.9798	2.1383	4.2325	1.0947	2.7644	3.1504	3.7824	2.7109	4.6588	4.3043	5.0440	1.7978		1.7642
H15	2.9004	3.8871	2.1397	5.1211	1.0953	4.0327	3.0780	3.6673	2.6407	5.8183	5.0440	5.7180	1.7870	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.994	C1	C2	O6	120.576
C1	C3	C5	115.994	C1	C3	O7	120.576
C2	C1	C3	105.866	C2	C1	H8	111.316
C2	C1	H9	108.631	C2	C4	H10	109.877
C2	C4	H11	109.551	C2	C4	H12	109.621
C3	C1	H8	108.631	C3	C1	H9	111.316
C3	C5	H13	109.877	C3	C5	H14	109.551
C3	C5	H15	109.621	C4	C2	O6	123.353
C5	C3	O7	123.353	H8	C1	H9	110.979
H10	C4	H11	110.725	H10	C4	H12	109.692
H11	C4	H12	107.334	H13	C5	H14	110.725
H13	C5	H15	109.692	H14	C5	H15	107.334

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)