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	hartrees
Energy at 0K	-64.910733
Energy at 298.15K	-64.919048
HF Energy	-64.910733
Nuclear repulsion energy	157.850454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3071	18.04
2	A	3118	3020	24.93
3	A	3087	2990	10.35
4	A	3042	2946	0.48
5	A	1678	1625	10.02
6	A	1489	1442	8.44
7	A	1485	1438	26.94
8	A	1472	1425	14.36
9	A	1417	1372	4.29
10	A	1284	1243	31.22
11	A	1151	1115	2.48
12	A	1085	1050	1.49
13	A	961	931	0.21
14	A	784	760	0.03
15	A	615	596	2.23
16	A	468	454	6.87
17	A	319	309	0.99
18	A	161	156	0.02
19	A	142	138	1.19
20	A	52	51	10.95
21	B	3173	3073	20.26
22	B	3167	3067	20.13
23	B	3117	3019	7.34
24	B	3042	2946	10.58
25	B	1654	1602	267.67
26	B	1485	1438	5.23
27	B	1479	1432	44.59
28	B	1417	1372	94.46
29	B	1280	1239	79.81
30	B	1217	1179	227.07
31	B	1069	1035	9.14
32	B	1021	989	1.39
33	B	916	887	13.89
34	B	806	780	6.14
35	B	532	515	27.60
36	B	493	478	2.79
37	B	400	387	2.60
38	B	159	154	0.31
39	B	44	42	12.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.015
C2	0.000	1.262	0.109
C3	0.000	-1.262	0.109
C4	-1.366	1.783	-0.345
C5	1.366	-1.783	-0.345
O6	1.086	1.792	-0.242
O7	-1.086	-1.792	-0.242
H8	-0.906	-0.024	1.638
H9	0.906	0.024	1.638
H10	-1.238	2.570	-1.102
H11	-1.976	0.957	-0.749
H12	-1.914	2.196	0.522
H13	1.238	-2.570	-1.102
H14	1.976	-0.957	-0.749
H15	1.914	-2.196	0.522

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5536	1.5536	2.6262	2.6262	2.4439	2.4439	1.0996	1.0996	3.5525	2.8163	2.9544	3.5525	2.8163	2.9544
C2	1.5536		2.5242	1.5311	3.3686	1.2584	3.2606	2.1936	2.1660	2.1703	2.1758	2.1695	4.2052	3.0925	3.9739
C3	1.5536	2.5242		3.3686	1.5311	3.2606	1.2584	2.1660	2.1936	4.2052	3.0925	3.9739	2.1703	2.1758	2.1695
C4	2.6262	1.5311	3.3686		4.4929	2.4541	3.5880	2.7223	3.4915	1.0994	1.1039	1.1058	5.1288	4.3405	5.2293
C5	2.6262	3.3686	1.5311	4.4929		3.5880	2.4541	3.4915	2.7223	5.1288	4.3405	5.2293	1.0994	1.1039	1.1058
O6	2.4439	1.2584	3.2606	2.4541	3.5880		4.1910	3.2865	2.5877	2.5968	3.2139	3.1222	4.4486	2.9334	4.1442
O7	2.4439	3.2606	1.2584	3.5880	2.4541	4.1910		2.5877	3.2865	4.4486	2.9334	4.1442	2.5968	3.2139	3.1222
H8	1.0996	2.1936	2.1660	2.7223	3.4915	3.2865	2.5877		1.8122	3.7879	2.7937	2.6811	4.3113	3.8565	3.7302
H9	1.0996	2.1660	2.1936	3.4915	2.7223	2.5877	3.2865	1.8122		4.3113	3.8565	3.7302	3.7879	2.7937	2.6811
H10	3.5525	2.1703	4.2052	1.0994	5.1288	2.5968	4.4486	3.7879	4.3113		1.8089	1.7992	5.7048	4.7842	5.9401
H11	2.8163	2.1758	3.0925	1.1039	4.3405	3.2139	2.9334	2.7937	3.8565	1.8089		1.7763	4.7842	4.3906	5.1659
H12	2.9544	2.1695	3.9739	1.1058	5.2293	3.1222	4.1442	2.6811	3.7302	1.7992	1.7763		5.9401	5.1659	5.8260
H13	3.5525	4.2052	2.1703	5.1288	1.0994	4.4486	2.5968	4.3113	3.7879	5.7048	4.7842	5.9401		1.8089	1.7992
H14	2.8163	3.0925	2.1758	4.3405	1.1039	2.9334	3.2139	3.8565	2.7937	4.7842	4.3906	5.1659	1.8089		1.7763
H15	2.9544	3.9739	2.1695	5.2293	1.1058	4.1442	3.1222	3.7302	2.6811	5.9401	5.1659	5.8260	1.7992	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.715	C1	C2	O6	120.340
C1	C3	C5	116.715	C1	C3	O7	120.340
C2	C1	C3	108.654	C2	C1	H8	110.365
C2	C1	H9	108.226	C2	C4	H10	110.105
C2	C4	H11	110.273	C2	C4	H12	109.668
C3	C1	H8	108.226	C3	C1	H9	110.365
C3	C5	H13	110.105	C3	C5	H14	110.273
C3	C5	H15	109.668	C4	C2	O6	122.928
C5	C3	O7	122.928	H8	C1	H9	110.981
H10	C4	H11	110.377	H10	C4	H12	109.355
H11	C4	H12	107.006	H13	C5	H14	110.377
H13	C5	H15	109.355	H14	C5	H15	107.006

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	-0.173
2	C	-0.167
3	C	-0.167
4	C	-0.399
5	C	-0.399
6	O	-0.072
7	O	-0.072
8	H	0.190
9	H	0.190
10	H	0.196
11	H	0.188
12	H	0.150
13	H	0.196
14	H	0.188
15	H	0.150

	x	y	z
x	9.418	0.224	0.000
y	0.224	9.224	0.000
z	0.000	0.000	6.602

<r²>	193.165
(<r²>)^1/2	13.898

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)