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	hartrees
Energy at 0K	-345.755095
Energy at 298.15K	-345.763548
HF Energy	-345.755095
Nuclear repulsion energy	296.649267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3061	5.98
2	A	3134	3003	4.31
3	A	3103	2973	2.47
4	A	3058	2930	0.43
5	A	1822	1746	20.61
6	A	1459	1398	11.45
7	A	1451	1391	13.88
8	A	1436	1377	7.36
9	A	1376	1319	8.08
10	A	1277	1224	17.00
11	A	1137	1090	0.87
12	A	1067	1022	0.60
13	A	941	902	0.55
14	A	801	768	0.10
15	A	627	600	1.51
16	A	489	469	6.60
17	A	322	308	0.94
18	A	172	165	0.00
19	A	142	136	0.94
20	A	56	53	8.59
21	B	3194	3061	7.11
22	B	3182	3050	4.80
23	B	3134	3003	0.11
24	B	3058	2930	2.05
25	B	1792	1718	384.94
26	B	1452	1391	0.70
27	B	1442	1382	25.87
28	B	1372	1315	111.90
29	B	1246	1195	186.81
30	B	1195	1146	87.00
31	B	1054	1010	4.28
32	B	981	940	1.22
33	B	901	863	15.17
34	B	825	790	8.43
35	B	547	525	27.51
36	B	502	481	1.80
37	B	409	392	2.62
38	B	171	164	0.10
39	B	47	45	12.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.003
C2	0.000	1.233	0.101
C3	0.000	-1.233	0.101
C4	-1.346	1.757	-0.309
C5	1.346	-1.757	-0.309
O6	1.043	1.720	-0.277
O7	-1.043	-1.720	-0.277
H8	-0.904	-0.032	1.620
H9	0.904	0.032	1.620
H10	-1.237	2.533	-1.070
H11	-1.971	0.931	-0.676
H12	-1.855	2.171	0.574
H13	1.237	-2.533	-1.070
H14	1.971	-0.931	-0.676
H15	1.855	-2.171	0.574

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5271	1.5271	2.5726	2.5726	2.3842	2.3842	1.0947	1.0947	3.4989	2.7512	2.8873	3.4989	2.7512	2.8873
C2	1.5271		2.4651	1.5018	3.3040	1.2121	3.1543	2.1730	2.1367	2.1431	2.1399	2.1317	4.1328	3.0283	3.9045
C3	1.5271	2.4651		3.3040	1.5018	3.1543	1.2121	2.1367	2.1730	4.1328	3.0283	3.9045	2.1431	2.1399	2.1317
C4	2.5726	1.5018	3.3040		4.4266	2.3904	3.4901	2.6672	3.4289	1.0928	1.0982	1.0992	5.0650	4.2855	5.1430
C5	2.5726	3.3040	1.5018	4.4266		3.4901	2.3904	3.4289	2.6672	5.0650	4.2855	5.1430	1.0928	1.0982	1.0992
O6	2.3842	1.2121	3.1543	2.3904	3.4901		4.0237	3.2337	2.5431	2.5477	3.1414	3.0540	4.3306	2.8372	4.0643
O7	2.3842	3.1543	1.2121	3.4901	2.3904	4.0237		2.5431	3.2337	4.3306	2.8372	4.0643	2.5477	3.1414	3.0540
H8	1.0947	2.1730	2.1367	2.6672	3.4289	3.2337	2.5431		1.8082	3.7316	2.7087	2.6173	4.2514	3.7871	3.6441
H9	1.0947	2.1367	2.1730	3.4289	2.6672	2.5431	3.2337	1.8082		4.2514	3.7871	3.6441	3.7316	2.7087	2.6173
H10	3.4989	2.1431	4.1328	1.0928	5.0650	2.5477	4.3306	3.7316	4.2514		1.8053	1.7930	5.6376	4.7379	5.8638
H11	2.7512	2.1399	3.0283	1.0982	4.2855	3.1414	2.8372	2.7087	3.7871	1.8053		1.7634	4.7379	4.3600	5.0814
H12	2.8873	2.1317	3.9045	1.0992	5.1430	3.0540	4.0643	2.6173	3.6441	1.7930	1.7634		5.8638	5.0814	5.7105
H13	3.4989	4.1328	2.1431	5.0650	1.0928	4.3306	2.5477	4.2514	3.7316	5.6376	4.7379	5.8638		1.8053	1.7930
H14	2.7512	3.0283	2.1399	4.2855	1.0982	2.8372	3.1414	3.7871	2.7087	4.7379	4.3600	5.0814	1.8053		1.7634
H15	2.8873	3.9045	2.1317	5.1430	1.0992	4.0643	3.0540	3.6441	2.6173	5.8638	5.0814	5.7105	1.7930	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.281	C1	C2	O6	120.573
C1	C3	C5	116.281	C1	C3	O7	120.573
C2	C1	C3	107.625	C2	C1	H8	110.873
C2	C1	H9	108.031	C2	C4	H10	110.381
C2	C4	H11	109.802	C2	C4	H12	109.106
C3	C1	H8	108.031	C3	C1	H9	110.873
C3	C5	H13	110.381	C3	C5	H14	109.802
C3	C5	H15	109.106	C4	C2	O6	123.118
C5	C3	O7	123.118	H8	C1	H9	111.354
H10	C4	H11	110.965	H10	C4	H12	109.766
H11	C4	H12	106.737	H13	C5	H14	110.965
H13	C5	H15	109.766	H14	C5	H15	106.737

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.793
2	C	0.308
3	C	0.308
4	C	0.320
5	C	0.320
6	O	-0.634
7	O	-0.634
8	H	-0.277
9	H	-0.277
10	H	-0.130
11	H	-0.037
12	H	0.054
13	H	-0.130
14	H	-0.037
15	H	0.054

	x	y	z
x	10.784	-0.303	0.000
y	-0.303	10.969	0.000
z	0.000	0.000	8.311

<r²>	229.908
(<r²>)^1/2	15.163

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)