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	hartrees
Energy at 0K	-345.933830
Energy at 298.15K	-345.942261
HF Energy	-345.933830
Nuclear repulsion energy	296.023550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3040	6.48
2	A	3084	2984	5.22
3	A	3069	2969	2.50
4	A	3030	2932	0.56
5	A	1790	1732	21.25
6	A	1481	1432	6.79
7	A	1474	1426	15.75
8	A	1462	1414	5.17
9	A	1390	1345	3.85
10	A	1271	1229	21.27
11	A	1144	1107	1.63
12	A	1080	1045	0.66
13	A	937	907	1.76
14	A	784	759	0.13
15	A	628	607	1.52
16	A	488	472	6.11
17	A	323	312	0.84
18	A	164	159	0.01
19	A	144	140	1.03
20	A	56	54	8.52
21	B	3142	3040	8.55
22	B	3132	3030	5.68
23	B	3084	2984	0.22
24	B	3030	2932	2.17
25	B	1760	1703	383.00
26	B	1474	1426	0.64
27	B	1466	1419	28.06
28	B	1389	1344	77.60
29	B	1256	1215	85.66
30	B	1186	1148	198.76
31	B	1063	1029	9.81
32	B	1001	968	1.33
33	B	892	863	32.32
34	B	797	771	13.90
35	B	550	532	26.38
36	B	501	485	1.37
37	B	411	398	2.49
38	B	163	158	0.05
39	B	47	46	11.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.995
C2	0.000	1.243	0.098
C3	0.000	-1.243	0.098
C4	-1.350	1.779	-0.300
C5	1.350	-1.779	-0.300
O6	1.040	1.729	-0.280
O7	-1.040	-1.729	-0.280
H8	-0.896	-0.032	1.611
H9	0.896	0.032	1.611
H10	-1.241	2.560	-1.047
H11	-1.978	0.970	-0.678
H12	-1.854	2.183	0.582
H13	1.241	-2.560	-1.047
H14	1.978	-0.970	-0.678
H15	1.854	-2.183	0.582

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5326	1.5326	2.5814	2.5814	2.3870	2.3870	1.0880	1.0880	3.5020	2.7657	2.8935	3.5020	2.7657	2.8935
C2	1.5326		2.4862	1.5061	3.3339	1.2091	3.1719	2.1718	2.1354	2.1417	2.1421	2.1340	4.1615	3.0677	3.9252
C3	1.5326	2.4862		3.3339	1.5061	3.1719	1.2091	2.1354	2.1718	4.1615	3.0677	3.9252	2.1417	2.1421	2.1340
C4	2.5814	1.5061	3.3339		4.4667	2.3911	3.5222	2.6718	3.4279	1.0865	1.0917	1.0928	5.1091	4.3329	5.1710
C5	2.5814	3.3339	1.5061	4.4667		3.5222	2.3911	3.4279	2.6718	5.1091	4.3329	5.1710	1.0865	1.0917	1.0928
O6	2.3870	1.2091	3.1719	2.3911	3.5222		4.0365	3.2290	2.5458	2.5464	3.1378	3.0538	4.3625	2.8848	4.0877
O7	2.3870	3.1719	1.2091	3.5222	2.3911	4.0365		2.5458	3.2290	4.3625	2.8848	4.0877	2.5464	3.1378	3.0538
H8	1.0880	2.1718	2.1354	2.6718	3.4279	3.2290	2.5458		1.7924	3.7290	2.7229	2.6234	4.2460	3.7918	3.6399
H9	1.0880	2.1354	2.1718	3.4279	2.6718	2.5458	3.2290	1.7924		4.2460	3.7918	3.6399	3.7290	2.7229	2.6234
H10	3.5020	2.1417	4.1615	1.0865	5.1091	2.5464	4.3625	3.7290	4.2460		1.7915	1.7808	5.6906	4.7916	5.8932
H11	2.7657	2.1421	3.0677	1.0917	4.3329	3.1378	2.8848	2.7229	3.7918	1.7915		1.7529	4.7916	4.4056	5.1193
H12	2.8935	2.1340	3.9252	1.0928	5.1710	3.0538	4.0877	2.6234	3.6399	1.7808	1.7529		5.8932	5.1193	5.7277
H13	3.5020	4.1615	2.1417	5.1091	1.0865	4.3625	2.5464	4.2460	3.7290	5.6906	4.7916	5.8932		1.7915	1.7808
H14	2.7657	3.0677	2.1421	4.3329	1.0917	2.8848	3.1378	3.7918	2.7229	4.7916	4.4056	5.1193	1.7915		1.7529
H15	2.8935	3.9252	2.1340	5.1710	1.0928	4.0877	3.0538	3.6399	2.6234	5.8932	5.1193	5.7277	1.7808	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.314	C1	C2	O6	120.604
C1	C3	C5	116.314	C1	C3	O7	120.604
C2	C1	C3	108.406	C2	C1	H8	110.802
C2	C1	H9	107.947	C2	C4	H10	110.349
C2	C4	H11	110.064	C2	C4	H12	109.363
C3	C1	H8	107.947	C3	C1	H9	110.802
C3	C5	H13	110.349	C3	C5	H14	110.064
C3	C5	H15	109.363	C4	C2	O6	123.061
C5	C3	O7	123.061	H8	C1	H9	110.919
H10	C4	H11	110.664	H10	C4	H12	109.600
H11	C4	H12	106.726	H13	C5	H14	110.664
H13	C5	H15	109.600	H14	C5	H15	106.726

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.006
2	C	0.633
3	C	0.633
4	C	-0.637
5	C	-0.637
6	O	-0.793
7	O	-0.793
8	H	0.146
9	H	0.146
10	H	0.200
11	H	0.227
12	H	0.221
13	H	0.200
14	H	0.227
15	H	0.221

	x	y	z
x	10.912	-0.349	0.000
y	-0.349	11.207	0.000
z	0.000	0.000	8.420

<r²>	232.272
(<r²>)^1/2	15.240

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)