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	hartrees
Energy at 0K	-345.689915
Energy at 298.15K	-345.698378
HF Energy	-345.689915
Nuclear repulsion energy	293.766013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3054	7.95
2	A	3111	2993	6.69
3	A	3091	2973	2.65
4	A	3046	2930	0.55
5	A	1735	1669	12.32
6	A	1519	1461	7.71
7	A	1516	1459	20.29
8	A	1504	1446	12.49
9	A	1439	1384	3.71
10	A	1299	1249	30.96
11	A	1171	1127	2.40
12	A	1108	1066	1.76
13	A	977	940	0.79
14	A	796	766	0.03
15	A	635	611	1.52
16	A	485	466	6.69
17	A	331	319	0.92
18	A	173	166	0.16
19	A	147	141	1.20
20	A	57	55	9.14
21	B	3174	3054	8.86
22	B	3160	3040	6.20
23	B	3110	2992	0.94
24	B	3046	2930	3.05
25	B	1710	1645	233.85
26	B	1516	1459	3.02
27	B	1510	1452	35.69
28	B	1439	1384	92.53
29	B	1298	1249	51.60
30	B	1220	1174	255.14
31	B	1083	1042	15.32
32	B	1040	1000	0.86
33	B	923	888	23.06
34	B	813	782	9.40
35	B	545	525	28.05
36	B	505	486	1.27
37	B	417	401	1.44
38	B	171	165	0.73
39	B	32	31	12.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.003
C2	0.000	1.247	0.108
C3	0.000	-1.247	0.108
C4	-1.351	1.770	-0.311
C5	1.351	-1.770	-0.311
O6	1.069	1.746	-0.276
O7	-1.069	-1.746	-0.276
H8	-0.898	-0.022	1.626
H9	0.898	0.022	1.626
H10	-1.238	2.540	-1.076
H11	-1.972	0.948	-0.687
H12	-1.874	2.196	0.556
H13	1.238	-2.540	-1.076
H14	1.972	-0.948	-0.687
H15	1.874	-2.196	0.556

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5349	1.5349	2.5849	2.5849	2.4139	2.4139	1.0928	1.0928	3.5076	2.7650	2.9212	3.5076	2.7650	2.9212
C2	1.5349		2.4935	1.5077	3.3313	1.2405	3.2009	2.1727	2.1471	2.1459	2.1475	2.1479	4.1557	3.0558	3.9450
C3	1.5349	2.4935		3.3313	1.5077	3.2009	1.2405	2.1471	2.1727	4.1557	3.0558	3.9450	2.1459	2.1475	2.1479
C4	2.5849	1.5077	3.3313		4.4524	2.4199	3.5268	2.6769	3.4437	1.0913	1.0970	1.0981	5.0849	4.3092	5.1839
C5	2.5849	3.3313	1.5077	4.4524		3.5268	2.4199	3.4437	2.6769	5.0849	4.3092	5.1839	1.0913	1.0970	1.0981
O6	2.4139	1.2405	3.2009	2.4199	3.5268		4.0940	3.2575	2.5728	2.5673	3.1709	3.0913	4.3626	2.8706	4.1079
O7	2.4139	3.2009	1.2405	3.5268	2.4199	4.0940		2.5728	3.2575	4.3626	2.8706	4.1079	2.5673	3.1709	3.0913
H8	1.0928	2.1727	2.1471	2.6769	3.4437	3.2575	2.5728		1.7957	3.7386	2.7288	2.6492	4.2659	3.8005	3.6814
H9	1.0928	2.1471	2.1727	3.4437	2.6769	2.5728	3.2575	1.7957		4.2659	3.8005	3.6814	3.7386	2.7288	2.6492
H10	3.5076	2.1459	4.1557	1.0913	5.0849	2.5673	4.3626	3.7386	4.2659		1.7956	1.7843	5.6507	4.7561	5.8966
H11	2.7650	2.1475	3.0558	1.0970	4.3092	3.1709	2.8706	2.7288	3.8005	1.7956		1.7637	4.7561	4.3766	5.1207
H12	2.9212	2.1479	3.9450	1.0981	5.1839	3.0913	4.1079	2.6492	3.6814	1.7843	1.7637		5.8966	5.1207	5.7735
H13	3.5076	4.1557	2.1459	5.0849	1.0913	4.3626	2.5673	4.2659	3.7386	5.6507	4.7561	5.8966		1.7956	1.7843
H14	2.7650	3.0558	2.1475	4.3092	1.0970	2.8706	3.1709	3.8005	2.7288	4.7561	4.3766	5.1207	1.7956		1.7637
H15	2.9212	3.9450	2.1479	5.1839	1.0981	4.1079	3.0913	3.6814	2.6492	5.8966	5.1207	5.7735	1.7843	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.329	C1	C2	O6	120.491
C1	C3	C5	116.329	C1	C3	O7	120.491
C2	C1	C3	108.642	C2	C1	H8	110.424
C2	C1	H9	108.422	C2	C4	H10	110.291
C2	C4	H11	110.072	C2	C4	H12	110.044
C3	C1	H8	108.422	C3	C1	H9	110.424
C3	C5	H13	110.291	C3	C5	H14	110.072
C3	C5	H15	110.044	C4	C2	O6	123.124
C5	C3	O7	123.124	H8	C1	H9	110.490
H10	C4	H11	110.276	H10	C4	H12	109.171
H11	C4	H12	106.925	H13	C5	H14	110.276
H13	C5	H15	109.171	H14	C5	H15	106.925

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYP/6-31G

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	-0.369
2	C	0.354
3	C	0.354
4	C	-0.476
5	C	-0.476
6	O	-0.401
7	O	-0.401
8	H	0.173
9	H	0.173
10	H	0.176
11	H	0.189
12	H	0.170
13	H	0.176
14	H	0.189
15	H	0.170

	x	y	z
x	9.073	-0.003	0.000
y	-0.003	8.967	0.000
z	0.000	0.000	6.557

<r²>	233.912
(<r²>)^1/2	15.294

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)