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	hartrees
Energy at 0K	-344.920914
Energy at 298.15K	-344.929367
HF Energy	-343.772311
Nuclear repulsion energy	294.815517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3053	7.66
2	A	3117	3003	7.87
3	A	3084	2971	4.14
4	A	3043	2932	0.35
5	A	1797	1731	16.41
6	A	1473	1419	13.35
7	A	1468	1415	5.04
8	A	1455	1402	6.35
9	A	1395	1344	7.26
10	A	1285	1238	16.34
11	A	1143	1101	0.50
12	A	1076	1037	0.08
13	A	951	916	0.95
14	A	802	772	0.09
15	A	629	606	1.01
16	A	487	469	8.14
17	A	316	305	0.76
18	A	167	161	0.05
19	A	144	139	0.91
20	A	50	48	7.97
21	B	3169	3053	8.99
22	B	3157	3041	6.79
23	B	3117	3003	1.58
24	B	3043	2932	4.85
25	B	1774	1710	301.80
26	B	1470	1416	1.28
27	B	1462	1408	23.12
28	B	1394	1343	70.96
29	B	1276	1229	127.08
30	B	1209	1164	65.33
31	B	1063	1024	2.54
32	B	997	960	0.62
33	B	912	879	7.58
34	B	821	791	4.24
35	B	544	524	26.04
36	B	492	474	2.95
37	B	404	389	2.29
38	B	165	159	0.00
39	B	62	60	12.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.024
C2	0.000	1.235	0.108
C3	0.000	-1.235	0.108
C4	-1.360	1.749	-0.327
C5	1.360	-1.749	-0.327
O6	1.052	1.729	-0.270
O7	-1.052	-1.729	-0.270
H8	-0.908	-0.029	1.645
H9	0.908	0.029	1.645
H10	-1.243	2.528	-1.093
H11	-1.967	0.909	-0.708
H12	-1.887	2.162	0.552
H13	1.243	-2.528	-1.093
H14	1.967	-0.909	-0.708
H15	1.887	-2.162	0.552

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5375	1.5375	2.5943	2.5943	2.4015	2.4015	1.1008	1.1008	3.5234	2.7739	2.9081	3.5234	2.7739	2.9081
C2	1.5375		2.4707	1.5171	3.3081	1.2217	3.1678	2.1876	2.1543	2.1583	2.1543	2.1486	4.1410	3.0224	3.9114
C3	1.5375	2.4707		3.3081	1.5171	3.1678	1.2217	2.1543	2.1876	4.1410	3.0224	3.9114	2.1583	2.1543	2.1486
C4	2.5943	1.5171	3.3081		4.4305	2.4122	3.4917	2.6931	3.4623	1.0991	1.1040	1.1048	5.0644	4.2752	5.1582
C5	2.5943	3.3081	1.5171	4.4305		3.4917	2.4122	3.4623	2.6931	5.0644	4.2752	5.1582	1.0991	1.1040	1.1048
O6	2.4015	1.2217	3.1678	2.4122	3.4917		4.0471	3.2554	2.5641	2.5654	3.1583	3.0822	4.3394	2.8265	4.0632
O7	2.4015	3.1678	1.2217	3.4917	2.4122	4.0471		2.5641	3.2554	4.3394	2.8265	4.0632	2.5654	3.1583	3.0822
H8	1.1008	2.1876	2.1543	2.6931	3.4623	3.2554	2.5641		1.8173	3.7614	2.7458	2.6370	4.2856	3.8180	3.6819
H9	1.1008	2.1543	2.1876	3.4623	2.6931	2.5641	3.2554	1.8173		4.2856	3.8180	3.6819	3.7614	2.7458	2.6370
H10	3.5234	2.1583	4.1410	1.0991	5.0644	2.5654	4.3394	3.7614	4.2856		1.8140	1.8045	5.6330	4.7182	5.8731
H11	2.7739	2.1543	3.0224	1.1040	4.2752	3.1583	2.8265	2.7458	3.8180	1.8140		1.7785	4.7182	4.3336	5.0865
H12	2.9081	2.1486	3.9114	1.1048	5.1582	3.0822	4.0632	2.6370	3.6819	1.8045	1.7785		5.8731	5.0865	5.7392
H13	3.5234	4.1410	2.1583	5.0644	1.0991	4.3394	2.5654	4.2856	3.7614	5.6330	4.7182	5.8731		1.8140	1.8045
H14	2.7739	3.0224	2.1543	4.2752	1.1040	2.8265	3.1583	3.8180	2.7458	4.7182	4.3336	5.0865	1.8140		1.7785
H15	2.9081	3.9114	2.1486	5.1582	1.1048	4.0632	3.0822	3.6819	2.6370	5.8731	5.0865	5.7392	1.8045	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.269	C1	C2	O6	120.575
C1	C3	C5	116.269	C1	C3	O7	120.575
C2	C1	C3	106.927	C2	C1	H8	110.943
C2	C1	H9	108.342	C2	C4	H10	110.146
C2	C4	H11	109.545	C2	C4	H12	109.053
C3	C1	H8	108.342	C3	C1	H9	110.943
C3	C5	H13	110.146	C3	C5	H14	109.545
C3	C5	H15	109.053	C4	C2	O6	123.110
C5	C3	O7	123.110	H8	C1	H9	111.266
H10	C4	H11	110.855	H10	C4	H12	109.924
H11	C4	H12	107.257	H13	C5	H14	110.855
H13	C5	H15	109.924	H14	C5	H15	107.257

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CCSD/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: CCSD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)