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	hartrees
Energy at 0K	-342.406025
Energy at 298.15K	-342.414797
HF Energy	-341.799313
Nuclear repulsion energy	296.442051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3034	6.85
2	A	3202	2992	5.02
3	A	3188	2979	1.25
4	A	3142	2936	0.08
5	A	1838	1718	9.56
6	A	1601	1496	22.83
7	A	1597	1492	0.78
8	A	1574	1471	16.21
9	A	1508	1409	6.53
10	A	1331	1244	30.16
11	A	1211	1131	7.34
12	A	1178	1100	2.15
13	A	994	929	2.51
14	A	812	759	0.01
15	A	659	616	0.89
16	A	492	460	8.57
17	A	344	322	0.80
18	A	207	193	0.08
19	A	159	148	0.72
20	A	67	63	7.17
21	B	3257	3044	3.12
22	B	3246	3033	6.11
23	B	3202	2992	0.61
24	B	3141	2935	3.33
25	B	1817	1698	168.21
26	B	1601	1496	4.10
27	B	1593	1489	34.78
28	B	1509	1410	86.93
29	B	1358	1269	52.91
30	B	1238	1156	183.97
31	B	1125	1051	13.49
32	B	1101	1029	0.59
33	B	939	878	17.76
34	B	803	750	3.27
35	B	562	525	15.30
36	B	529	494	12.35
37	B	431	403	0.83
38	B	204	191	0.87
39	B	51	48	12.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.042
C2	0.000	1.225	0.116
C3	0.000	-1.225	0.116
C4	-1.383	1.641	-0.348
C5	1.383	-1.641	-0.348
O6	1.044	1.752	-0.255
O7	-1.044	-1.752	-0.255
H8	-0.899	-0.014	1.654
H9	0.899	0.014	1.654
H10	-1.302	2.359	-1.160
H11	-1.934	0.756	-0.671
H12	-1.927	2.092	0.484
H13	1.302	-2.359	-1.160
H14	1.934	-0.756	-0.671
H15	1.927	-2.092	0.484

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5354	1.5354	2.5563	2.5563	2.4168	2.4168	1.0873	1.0873	3.4793	2.6915	2.8983	3.4793	2.6915	2.8983
C2	1.5354		2.4499	1.5166	3.2153	1.2268	3.1763	2.1694	2.1540	2.1466	2.1397	2.1450	4.0206	2.8780	3.8535
C3	1.5354	2.4499		3.2153	1.5166	3.1763	1.2268	2.1540	2.1694	4.0206	2.8780	3.8535	2.1466	2.1397	2.1450
C4	2.5563	1.5166	3.2153		4.2911	2.4309	3.4106	2.6415	3.4436	1.0870	1.0910	1.0920	4.8846	4.1045	5.0575
C5	2.5563	3.2153	1.5166	4.2911		3.4106	2.4309	3.4436	2.6415	4.8846	4.1045	5.0575	1.0870	1.0910	1.0920
O6	2.4168	1.2268	3.1763	2.4309	3.4106		4.0786	3.2456	2.5860	2.5863	3.1671	3.0805	4.2168	2.6934	4.0125
O7	2.4168	3.1763	1.2268	3.4106	2.4309	4.0786		2.5860	3.2456	4.2168	2.6934	4.0125	2.5863	3.1671	3.0805
H8	1.0873	2.1694	2.1540	2.6415	3.4436	3.2456	2.5860		1.7972	3.7024	2.6587	2.6187	4.2730	3.7387	3.6975
H9	1.0873	2.1540	2.1694	3.4436	2.6415	2.5860	3.2456	1.7972		4.2730	3.7387	3.6975	3.7024	2.6587	2.6187
H10	3.4793	2.1466	4.0206	1.0870	4.8846	2.5863	4.2168	3.7024	4.2730		1.7907	1.7794	5.3881	4.5176	5.7389
H11	2.6915	2.1397	2.8780	1.0910	4.1045	3.1671	2.6934	2.6587	3.7387	1.7907		1.7659	4.5176	4.1524	4.9346
H12	2.8983	2.1450	3.8535	1.0920	5.0575	3.0805	4.0125	2.6187	3.6975	1.7794	1.7659		5.7389	4.9346	5.6883
H13	3.4793	4.0206	2.1466	4.8846	1.0870	4.2168	2.5863	4.2730	3.7024	5.3881	4.5176	5.7389		1.7907	1.7794
H14	2.6915	2.8780	2.1397	4.1045	1.0910	2.6934	3.1671	3.7387	2.6587	4.5176	4.1524	4.9346	1.7907		1.7659
H15	2.8983	3.8535	2.1450	5.0575	1.0920	4.0125	3.0805	3.6975	2.6187	5.7389	4.9346	5.6883	1.7794	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.769	C1	C2	O6	121.674
C1	C3	C5	113.769	C1	C3	O7	121.674
C2	C1	C3	105.838	C2	C1	H8	110.447
C2	C1	H9	109.239	C2	C4	H10	109.977
C2	C4	H11	109.198	C2	C4	H12	109.554
C3	C1	H8	109.239	C3	C1	H9	110.447
C3	C5	H13	109.977	C3	C5	H14	109.198
C3	C5	H15	109.554	C4	C2	O6	124.441
C5	C3	O7	124.441	H8	C1	H9	111.479
H10	C4	H11	110.606	H10	C4	H12	109.487
H11	C4	H12	107.986	H13	C5	H14	110.606
H13	C5	H15	109.487	H14	C5	H15	107.986

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)