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	hartrees
Energy at 0K	-345.453197
Energy at 298.15K	-345.461676
HF Energy	-345.106741
Nuclear repulsion energy	296.286277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3211	7.01
2	A	3156	3156	5.71
3	A	3120	3120	2.84
4	A	3084	3084	0.25
5	A	1806	1806	16.63
6	A	1511	1511	17.44
7	A	1509	1509	3.11
8	A	1495	1495	6.90
9	A	1419	1419	6.57
10	A	1292	1292	26.44
11	A	1160	1160	1.39
12	A	1092	1092	0.50
13	A	956	956	1.20
14	A	800	800	0.21
15	A	629	629	1.27
16	A	488	488	6.96
17	A	322	322	0.75
18	A	176	176	0.12
19	A	145	145	0.89
20	A	61	61	7.13
21	B	3211	3211	7.01
22	B	3193	3193	5.81
23	B	3156	3156	1.06
24	B	3084	3084	3.14
25	B	1782	1782	249.06
26	B	1510	1510	0.91
27	B	1503	1503	24.10
28	B	1420	1420	81.78
29	B	1275	1275	119.78
30	B	1211	1211	142.84
31	B	1077	1077	5.57
32	B	1015	1015	0.65
33	B	911	911	17.89
34	B	812	812	8.49
35	B	546	546	25.88
36	B	498	498	1.30
37	B	414	414	1.24
38	B	176	176	0.36
39	B	52	52	11.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.021
C2	0.000	1.230	0.107
C3	0.000	-1.230	0.107
C4	-1.357	1.747	-0.304
C5	1.357	-1.747	-0.304
O6	1.049	1.706	-0.294
O7	-1.049	-1.706	-0.294
H8	-0.898	-0.031	1.638
H9	0.898	0.031	1.638
H10	-1.249	2.505	-1.076
H11	-1.971	0.916	-0.659
H12	-1.865	2.175	0.564
H13	1.249	-2.505	-1.076
H14	1.971	-0.916	-0.659
H15	1.865	-2.175	0.564

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5317	1.5317	2.5778	2.5778	2.3952	2.3952	1.0899	1.0899	3.4975	2.7475	2.9012	3.4975	2.7475	2.9012
C2	1.5317		2.4593	1.5089	3.2966	1.2197	3.1427	2.1767	2.1412	2.1419	2.1384	2.1404	4.1120	3.0132	3.9087
C3	1.5317	2.4593		3.2966	1.5089	3.1427	1.2197	2.1412	2.1767	4.1120	3.0132	3.9087	2.1419	2.1384	2.1404
C4	2.5778	1.5089	3.2966		4.4232	2.4059	3.4658	2.6721	3.4344	1.0878	1.0926	1.0933	5.0461	4.2770	5.1489
C5	2.5778	3.2966	1.5089	4.4232		3.4658	2.4059	3.4344	2.6721	5.0461	4.2770	5.1489	1.0878	1.0926	1.0933
O6	2.3952	1.2197	3.1427	2.4059	3.4658		4.0045	3.2461	2.5608	2.5559	3.1431	3.0740	4.2872	2.8033	4.0569
O7	2.3952	3.1427	1.2197	3.4658	2.4059	4.0045		2.5608	3.2461	4.2872	2.8033	4.0569	2.5559	3.1431	3.0740
H8	1.0899	2.1767	2.1412	2.6721	3.4344	3.2461	2.5608		1.7967	3.7311	2.7068	2.6371	4.2538	3.7806	3.6582
H9	1.0899	2.1412	2.1767	3.4344	2.6721	2.5608	3.2461	1.7967		4.2538	3.7806	3.6582	3.7311	2.7068	2.6371
H10	3.4975	2.1419	4.1120	1.0878	5.0461	2.5559	4.2872	3.7311	4.2538		1.7942	1.7831	5.5984	4.7171	5.8558
H11	2.7475	2.1384	3.0132	1.0926	4.2770	3.1431	2.8033	2.7068	3.7806	1.7942		1.7584	4.7171	4.3478	5.0766
H12	2.9012	2.1404	3.9087	1.0933	5.1489	3.0740	4.0569	2.6371	3.6582	1.7831	1.7584		5.8558	5.0766	5.7302
H13	3.4975	4.1120	2.1419	5.0461	1.0878	4.2872	2.5559	4.2538	3.7311	5.5984	4.7171	5.8558		1.7942	1.7831
H14	2.7475	3.0132	2.1384	4.2770	1.0926	2.8033	3.1431	3.7806	2.7068	4.7171	4.3478	5.0766	1.7942		1.7584
H15	2.9012	3.9087	2.1404	5.1489	1.0933	4.0569	3.0740	3.6582	2.6371	5.8558	5.0766	5.7302	1.7831	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.942	C1	C2	O6	120.623
C1	C3	C5	115.942	C1	C3	O7	120.623
C2	C1	C3	106.796	C2	C1	H8	111.134
C2	C1	H9	108.339	C2	C4	H10	110.091
C2	C4	H11	109.524	C2	C4	H12	109.647
C3	C1	H8	108.339	C3	C1	H9	111.134
C3	C5	H13	110.091	C3	C5	H14	109.524
C3	C5	H15	109.647	C4	C2	O6	123.361
C5	C3	O7	123.361	H8	C1	H9	111.029
H10	C4	H11	110.746	H10	C4	H12	109.673
H11	C4	H12	107.106	H13	C5	H14	110.746
H13	C5	H15	109.673	H14	C5	H15	107.106

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.325
2	C	0.408
3	C	0.408
4	C	-0.398
5	C	-0.398
6	O	-0.421
7	O	-0.421
8	H	0.139
9	H	0.139
10	H	0.143
11	H	0.155
12	H	0.137
13	H	0.143
14	H	0.155
15	H	0.137

	x	y	z
x	8.986	-0.180	0.000
y	-0.180	8.873	0.000
z	0.000	0.000	6.803

<r²>	229.070
(<r²>)^1/2	15.135

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)