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	hartrees
Energy at 0K	-344.857093
Energy at 298.15K	-344.865553
HF Energy	-343.746467
Nuclear repulsion energy	295.460627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3050	7.07
2	A	3176	3003	7.85
3	A	3135	2964	3.94
4	A	3100	2930	0.31
5	A	1802	1704	20.22
6	A	1527	1443	1.60
7	A	1518	1436	21.12
8	A	1511	1429	4.64
9	A	1443	1364	5.03
10	A	1311	1239	19.91
11	A	1175	1111	0.48
12	A	1099	1039	0.00
13	A	975	922	1.20
14	A	811	767	0.15
15	A	633	599	0.92
16	A	492	465	7.74
17	A	322	304	0.73
18	A	158	149	0.03
19	A	146	138	1.27
20	A	52	49	8.54
21	B	3226	3050	8.80
22	B	3206	3031	5.60
23	B	3176	3003	1.68
24	B	3100	2930	6.20
25	B	1780	1683	296.92
26	B	1519	1436	4.63
27	B	1516	1433	24.06
28	B	1442	1364	64.92
29	B	1314	1242	108.98
30	B	1235	1167	101.60
31	B	1088	1029	4.77
32	B	1026	970	0.62
33	B	932	881	9.30
34	B	829	783	4.78
35	B	553	523	23.20
36	B	499	471	3.56
37	B	417	394	1.88
38	B	159	150	0.04
39	B	49	47	12.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.008
C2	0.000	1.233	0.102
C3	0.000	-1.233	0.102
C4	-1.349	1.786	-0.290
C5	1.349	-1.786	-0.290
O6	1.057	1.703	-0.301
O7	-1.057	-1.703	-0.301
H8	-0.896	-0.030	1.628
H9	0.896	0.030	1.628
H10	-1.227	2.568	-1.036
H11	-1.979	0.982	-0.676
H12	-1.844	2.193	0.595
H13	1.227	-2.568	-1.036
H14	1.979	-0.982	-0.676
H15	1.844	-2.193	0.595

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5303	1.5303	2.5878	2.5878	2.3941	2.3941	1.0900	1.0900	3.5043	2.7784	2.8946	3.5043	2.7784	2.8946
C2	1.5303		2.4658	1.5100	3.3299	1.2248	3.1464	2.1744	2.1399	2.1407	2.1415	2.1366	4.1531	3.0705	3.9215
C3	1.5303	2.4658		3.3299	1.5100	3.1464	1.2248	2.1399	2.1744	4.1531	3.0705	3.9215	2.1407	2.1415	2.1366
C4	2.5878	1.5100	3.3299		4.4768	2.4075	3.5016	2.6803	3.4359	1.0876	1.0921	1.0929	5.1139	4.3462	5.1779
C5	2.5878	3.3299	1.5100	4.4768		3.5016	2.4075	3.4359	2.6803	5.1139	4.3462	5.1779	1.0876	1.0921	1.0929
O6	2.3941	1.2248	3.1464	2.4075	3.5016		4.0090	3.2465	2.5583	2.5502	3.1432	3.0754	4.3377	2.8638	4.0743
O7	2.3941	3.1464	1.2248	3.5016	2.4075	4.0090		2.5583	3.2465	4.3377	2.8638	4.0743	2.5502	3.1432	3.0754
H8	1.0900	2.1744	2.1399	2.6803	3.4359	3.2465	2.5583		1.7935	3.7361	2.7399	2.6279	4.2480	3.8058	3.6403
H9	1.0900	2.1399	2.1744	3.4359	2.6803	2.5583	3.2465	1.7935		4.2480	3.8058	3.6403	3.7361	2.7399	2.6279
H10	3.5043	2.1407	4.1531	1.0876	5.1139	2.5502	4.3377	3.7361	4.2480		1.7924	1.7841	5.6925	4.7970	5.8955
H11	2.7784	2.1415	3.0705	1.0921	4.3462	3.1432	2.8638	2.7399	3.8058	1.7924		1.7609	4.7970	4.4188	5.1295
H12	2.8946	2.1366	3.9215	1.0929	5.1779	3.0754	4.0743	2.6279	3.6403	1.7841	1.7609		5.8955	5.1295	5.7299
H13	3.5043	4.1531	2.1407	5.1139	1.0876	4.3377	2.5502	4.2480	3.7361	5.6925	4.7970	5.8955		1.7924	1.7841
H14	2.7784	3.0705	2.1415	4.3462	1.0921	2.8638	3.1432	3.8058	2.7399	4.7970	4.4188	5.1295	1.7924		1.7609
H15	2.8946	3.9215	2.1366	5.1779	1.0929	4.0743	3.0754	3.6403	2.6279	5.8955	5.1295	5.7299	1.7841	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.677	C1	C2	O6	120.270
C1	C3	C5	116.677	C1	C3	O7	120.270
C2	C1	C3	107.349	C2	C1	H8	111.046
C2	C1	H9	108.327	C2	C4	H10	109.928
C2	C4	H11	109.723	C2	C4	H12	109.295
C3	C1	H8	108.327	C3	C1	H9	111.046
C3	C5	H13	109.928	C3	C5	H14	109.723
C3	C5	H15	109.295	C4	C2	O6	123.022
C5	C3	O7	123.022	H8	C1	H9	110.704
H10	C4	H11	110.635	H10	C4	H12	109.814
H11	C4	H12	107.401	H13	C5	H14	110.635
H13	C5	H15	109.814	H14	C5	H15	107.401

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

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

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)