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	hartrees
Energy at 0K	-344.858203
Energy at 298.15K	-344.866740
HF Energy	-343.751998
Nuclear repulsion energy	294.973697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3061	7.07
2	A	3146	3019	7.20
3	A	3100	2975	4.35
4	A	3064	2940	0.07
5	A	1824	1750	19.31
6	A	1478	1418	9.78
7	A	1476	1416	11.33
8	A	1463	1403	6.90
9	A	1399	1342	7.89
10	A	1285	1233	21.19
11	A	1145	1099	0.80
12	A	1081	1038	0.25
13	A	953	914	1.35
14	A	804	772	0.26
15	A	630	604	1.28
16	A	489	469	7.28
17	A	319	306	0.61
18	A	183	175	0.02
19	A	148	142	0.84
20	A	60	57	6.27
21	B	3191	3061	7.66
22	B	3174	3045	7.17
23	B	3146	3018	1.54
24	B	3064	2940	6.86
25	B	1806	1732	258.69
26	B	1476	1416	1.23
27	B	1467	1408	20.93
28	B	1399	1342	80.51
29	B	1284	1232	127.26
30	B	1209	1160	79.59
31	B	1069	1025	2.70
32	B	1002	962	0.47
33	B	916	879	9.09
34	B	824	790	3.85
35	B	546	524	25.16
36	B	499	479	3.21
37	B	412	395	0.92
38	B	182	175	0.24
39	B	60	57	9.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.020
C2	0.000	1.236	0.104
C3	0.000	-1.236	0.104
C4	-1.370	1.751	-0.301
C5	1.370	-1.751	-0.301
O6	1.045	1.718	-0.296
O7	-1.045	-1.718	-0.296
H8	-0.908	-0.030	1.644
H9	0.908	0.030	1.644
H10	-1.271	2.514	-1.088
H11	-1.992	0.907	-0.649
H12	-1.871	2.188	0.582
H13	1.271	-2.514	-1.088
H14	1.992	-0.907	-0.649
H15	1.871	-2.188	0.582

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5380	1.5380	2.5858	2.5858	2.4031	2.4031	1.1022	1.1022	3.5185	2.7525	2.9120	3.5185	2.7525	2.9120
C2	1.5380		2.4715	1.5183	3.3106	1.2184	3.1585	2.1903	2.1564	2.1612	2.1552	2.1530	4.1351	3.0212	3.9309
C3	1.5380	2.4715		3.3106	1.5183	3.1585	1.2184	2.1564	2.1903	4.1351	3.0212	3.9309	2.1612	2.1552	2.1530
C4	2.5858	1.5183	3.3106		4.4457	2.4145	3.4840	2.6776	3.4544	1.1009	1.1050	1.1058	5.0775	4.2996	5.1765
C5	2.5858	3.3106	1.5183	4.4457		3.4840	2.4145	3.4544	2.6776	5.0775	4.2996	5.1765	1.1009	1.1050	1.1058
O6	2.4031	1.2184	3.1585	2.4145	3.4840		4.0214	3.2608	2.5756	2.5733	3.1633	3.0811	4.3117	2.8129	4.0881
O7	2.4031	3.1585	1.2184	3.4840	2.4145	4.0214		2.5756	3.2608	4.3117	2.8129	4.0881	2.5733	3.1633	3.0811
H8	1.1022	2.1903	2.1564	2.6776	3.4544	3.2608	2.5756		1.8164	3.7511	2.7041	2.6411	4.2876	3.7997	3.6751
H9	1.1022	2.1564	2.1903	3.4544	2.6776	2.5756	3.2608	1.8164		4.2876	3.7997	3.6751	3.7511	2.7041	2.6411
H10	3.5185	2.1612	4.1351	1.1009	5.0775	2.5733	4.3117	3.7511	4.2876		1.8161	1.8046	5.6342	4.7481	5.8968
H11	2.7525	2.1552	3.0212	1.1050	4.2996	3.1633	2.8129	2.7041	3.7997	1.8161		1.7810	4.7481	4.3782	5.1009
H12	2.9120	2.1530	3.9309	1.1058	5.1765	3.0811	4.0881	2.6411	3.6751	1.8046	1.7810		5.8968	5.1009	5.7578
H13	3.5185	4.1351	2.1612	5.0775	1.1009	4.3117	2.5733	4.2876	3.7511	5.6342	4.7481	5.8968		1.8161	1.8046
H14	2.7525	3.0212	2.1552	4.2996	1.1050	2.8129	3.1633	3.7997	2.7041	4.7481	4.3782	5.1009	1.8161		1.7810
H15	2.9120	3.9309	2.1530	5.1765	1.1058	4.0881	3.0811	3.6751	2.6411	5.8968	5.1009	5.7578	1.8046	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.567	C1	C2	O6	120.909
C1	C3	C5	115.567	C1	C3	O7	120.909
C2	C1	C3	106.925	C2	C1	H8	111.043
C2	C1	H9	108.391	C2	C4	H10	110.185
C2	C4	H11	109.468	C2	C4	H12	109.252
C3	C1	H8	108.391	C3	C1	H9	111.043
C3	C5	H13	110.185	C3	C5	H14	109.468
C3	C5	H15	109.252	C4	C2	O6	123.465
C5	C3	O7	123.465	H8	C1	H9	110.982
H10	C4	H11	110.825	H10	C4	H12	109.726
H11	C4	H12	107.327	H13	C5	H14	110.825
H13	C5	H15	109.726	H14	C5	H15	107.327

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)