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	hartrees
Energy at 0K	-343.750284
Energy at 298.15K	-343.759003
HF Energy	-343.750284
Nuclear repulsion energy	297.100647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3308	2991	9.30
2	A	3255	2943	13.65
3	A	3234	2924	5.22
4	A	3189	2883	1.40
5	A	2000	1808	40.68
6	A	1609	1455	8.61
7	A	1598	1445	17.41
8	A	1585	1434	4.70
9	A	1534	1387	4.23
10	A	1384	1252	25.27
11	A	1250	1130	0.68
12	A	1186	1073	0.20
13	A	1030	931	0.93
14	A	853	771	0.06
15	A	680	614	0.55
16	A	528	477	12.19
17	A	337	304	0.80
18	A	165	149	0.59
19	A	154	139	1.28
20	A	44	40	10.70
21	B	3308	2992	13.66
22	B	3297	2981	9.08
23	B	3255	2943	2.49
24	B	3189	2883	7.88
25	B	1976	1787	467.21
26	B	1598	1445	1.70
27	B	1588	1436	25.47
28	B	1534	1387	71.22
29	B	1426	1290	94.11
30	B	1304	1180	128.09
31	B	1159	1048	5.20
32	B	1095	990	1.04
33	B	991	896	5.91
34	B	865	783	2.04
35	B	591	534	28.10
36	B	542	490	12.10
37	B	434	393	2.62
38	B	162	146	0.04
39	B	45	41	14.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.980
C2	0.000	1.242	0.090
C3	0.000	-1.242	0.090
C4	-1.340	1.834	-0.262
C5	1.340	-1.834	-0.262
O6	1.030	1.690	-0.314
O7	-1.030	-1.690	-0.314
H8	-0.888	-0.033	1.598
H9	0.888	0.033	1.598
H10	-1.214	2.625	-0.988
H11	-1.997	1.064	-0.650
H12	-1.803	2.235	0.636
H13	1.214	-2.625	-0.988
H14	1.997	-1.064	-0.650
H15	1.803	-2.235	0.636

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5278	1.5278	2.5887	2.5887	2.3643	2.3643	1.0826	1.0826	3.4981	2.7889	2.8921	3.4981	2.7889	2.8921
C2	1.5278		2.4841	1.5065	3.3739	1.1937	3.1335	2.1651	2.1272	2.1327	2.1377	2.1295	4.1940	3.1390	3.9545
C3	1.5278	2.4841		3.3739	1.5065	3.1335	1.1937	2.1272	2.1651	4.1940	3.1390	3.9545	2.1327	2.1377	2.1295
C4	2.5887	1.5065	3.3739		4.5431	2.3749	3.5378	2.6738	3.4159	1.0810	1.0852	1.0868	5.1897	4.4369	5.2194
C5	2.5887	3.3739	1.5065	4.5431		3.5378	2.3749	3.4159	2.6738	5.1897	4.4369	5.2194	1.0810	1.0852	1.0868
O6	2.3643	1.1937	3.1335	2.3749	3.5378		3.9576	3.2097	2.5341	2.5228	3.1099	3.0376	4.3706	2.9373	4.1111
O7	2.3643	3.1335	1.1937	3.5378	2.3749	3.9576		2.5341	3.2097	4.3706	2.9373	4.1111	2.5228	3.1099	3.0376
H8	1.0826	2.1651	2.1272	2.6738	3.4159	3.2097	2.5341		1.7774	3.7227	2.7363	2.6277	4.2221	3.8005	3.6080
H9	1.0826	2.1272	2.1651	3.4159	2.6738	2.5341	3.2097	1.7774		4.2221	3.8005	3.6080	3.7227	2.7363	2.6277
H10	3.4981	2.1327	4.1940	1.0810	5.1897	2.5228	4.3706	3.7227	4.2221		1.7795	1.7712	5.7839	4.9021	5.9462
H11	2.7889	2.1377	3.1390	1.0852	4.4369	3.1099	2.9373	2.7363	3.8005	1.7795		1.7504	4.9021	4.5259	5.1940
H12	2.8921	2.1295	3.9545	1.0868	5.2194	3.0376	4.1111	2.6277	3.6080	1.7712	1.7504		5.9462	5.1940	5.7431
H13	3.4981	4.1940	2.1327	5.1897	1.0810	4.3706	2.5228	4.2221	3.7227	5.7839	4.9021	5.9462		1.7795	1.7712
H14	2.7889	3.1390	2.1377	4.4369	1.0852	2.9373	3.1099	3.8005	2.7363	4.9021	4.5259	5.1940	1.7795		1.7504
H15	2.8921	3.9545	2.1295	5.2194	1.0868	4.1111	3.0376	3.6080	2.6277	5.9462	5.1940	5.7431	1.7712	1.7504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.107	C1	C2	O6	120.130
C1	C3	C5	117.107	C1	C3	O7	120.130
C2	C1	C3	108.771	C2	C1	H8	110.925
C2	C1	H9	107.939	C2	C4	H10	109.929
C2	C4	H11	110.079	C2	C4	H12	109.332
C3	C1	H8	107.939	C3	C1	H9	110.925
C3	C5	H13	109.929	C3	C5	H14	110.079
C3	C5	H15	109.332	C4	C2	O6	122.751
C5	C3	O7	122.751	H8	C1	H9	110.344
H10	C4	H11	110.467	H10	C4	H12	109.589
H11	C4	H12	107.402	H13	C5	H14	110.467
H13	C5	H15	109.589	H14	C5	H15	107.402

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: HF/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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Number	Element	Mulliken
1	C	-0.188
2	C	0.359
3	C	0.359
4	C	-0.457
5	C	-0.457
6	O	-0.477
7	O	-0.477
8	H	0.171
9	H	0.171
10	H	0.171
11	H	0.174
12	H	0.153
13	H	0.171
14	H	0.174
15	H	0.153

	x	y	z
x	9.365	0.050	0.000
y	0.050	8.906	0.000
z	0.000	0.000	7.207

<r²>	232.686
(<r²>)^1/2	15.254

All results from a given calculation for C5H8O2 (Acetylacetone)

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

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)