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	hartrees
Energy at 0K	-64.925566
Energy at 298.15K	-64.933924
HF Energy	-64.925566
Nuclear repulsion energy	158.331242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3052	12.93
2	A	3074	2995	15.92
3	A	3045	2967	7.32
4	A	2996	2920	0.42
5	A	1673	1630	11.32
6	A	1495	1457	5.26
7	A	1492	1454	20.84
8	A	1480	1442	16.15
9	A	1420	1384	5.00
10	A	1280	1247	27.11
11	A	1154	1125	1.94
12	A	1088	1060	0.49
13	A	962	937	0.82
14	A	781	761	0.00
15	A	616	600	1.85
16	A	470	458	7.37
17	A	319	311	0.94
18	A	162	158	0.00
19	A	140	136	1.34
20	A	52	51	10.48
21	B	3133	3053	15.77
22	B	3124	3045	12.06
23	B	3073	2995	3.54
24	B	2996	2920	8.09
25	B	1647	1605	260.15
26	B	1492	1454	5.04
27	B	1488	1450	50.85
28	B	1420	1384	88.33
29	B	1282	1249	60.76
30	B	1210	1179	224.89
31	B	1066	1039	13.02
32	B	1024	997	1.67
33	B	916	893	17.86
34	B	798	778	6.60
35	B	531	517	28.00
36	B	491	479	2.43
37	B	401	391	2.05
38	B	159	155	0.30
39	B	34	33	13.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.012
C2	0.000	1.259	0.109
C3	0.000	-1.259	0.109
C4	-1.357	1.799	-0.328
C5	1.357	-1.799	-0.328
O6	1.086	1.770	-0.261
O7	-1.086	-1.770	-0.261
H8	-0.900	-0.024	1.634
H9	0.900	0.024	1.634
H10	-1.224	2.573	-1.089
H11	-1.985	0.986	-0.715
H12	-1.882	2.229	0.537
H13	1.224	-2.573	-1.089
H14	1.985	-0.986	-0.715
H15	1.882	-2.229	0.537

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5491	1.5491	2.6221	2.6221	2.4361	2.4361	1.0944	1.0944	3.5402	2.8098	2.9556	3.5402	2.8098	2.9556
C2	1.5491		2.5174	1.5246	3.3741	1.2561	3.2390	2.1865	2.1588	2.1590	2.1665	2.1605	4.1970	3.1079	3.9860
C3	1.5491	2.5174		3.3741	1.5246	3.2390	1.2561	2.1588	2.1865	4.1970	3.1079	3.9860	2.1590	2.1665	2.1605
C4	2.6221	1.5246	3.3741		4.5073	2.4436	3.5807	2.7171	3.4781	1.0928	1.0980	1.0998	5.1339	4.3678	5.2409
C5	2.6221	3.3741	1.5246	4.5073		3.5807	2.4436	3.4781	2.7171	5.1339	4.3678	5.2409	1.0928	1.0980	1.0998
O6	2.4361	1.2561	3.2390	2.4436	3.5807		4.1536	3.2796	2.5838	2.5818	3.2017	3.1078	4.4234	2.9347	4.1550
O7	2.4361	3.2390	1.2561	3.5807	2.4436	4.1536		2.5838	3.2796	4.4234	2.9347	4.1550	2.5818	3.2017	3.1078
H8	1.0944	2.1865	2.1588	2.7171	3.4781	3.2796	2.5838		1.8014	3.7764	2.7771	2.6908	4.2924	3.8429	3.7158
H9	1.0944	2.1588	2.1865	3.4781	2.7171	2.5838	3.2796	1.8014		4.2924	3.8429	3.7158	3.7764	2.7771	2.6908
H10	3.5402	2.1590	4.1970	1.0928	5.1339	2.5818	4.4234	3.7764	4.2924		1.7989	1.7878	5.6984	4.8069	5.9456
H11	2.8098	2.1665	3.1079	1.0980	4.3678	3.2017	2.9347	2.7771	3.8429	1.7989		1.7668	4.8069	4.4332	5.1827
H12	2.9556	2.1605	3.9860	1.0998	5.2409	3.1078	4.1550	2.6908	3.7158	1.7878	1.7668		5.9456	5.1827	5.8345
H13	3.5402	4.1970	2.1590	5.1339	1.0928	4.4234	2.5818	4.2924	3.7764	5.6984	4.8069	5.9456		1.7989	1.7878
H14	2.8098	3.1079	2.1665	4.3678	1.0980	2.9347	3.2017	3.8429	2.7771	4.8069	4.4332	5.1827	1.7989		1.7668
H15	2.9556	3.9860	2.1605	5.2409	1.0998	4.1550	3.1078	3.7158	2.6908	5.9456	5.1827	5.8345	1.7878	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.090	C1	C2	O6	120.189
C1	C3	C5	117.090	C1	C3	O7	120.189
C2	C1	C3	108.687	C2	C1	H8	110.418
C2	C1	H9	108.263	C2	C4	H10	110.050
C2	C4	H11	110.335	C2	C4	H12	109.758
C3	C1	H8	108.263	C3	C1	H9	110.418
C3	C5	H13	110.050	C3	C5	H14	110.335
C3	C5	H15	109.758	C4	C2	O6	122.694
C5	C3	O7	122.694	H8	C1	H9	110.771
H10	C4	H11	110.388	H10	C4	H12	109.250
H11	C4	H12	107.004	H13	C5	H14	110.388
H13	C5	H15	109.250	H14	C5	H15	107.004

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYP/CEP-121G

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	-0.311
2	C	0.133
3	C	0.133
4	C	-0.582
5	C	-0.582
6	O	-0.144
7	O	-0.144
8	H	0.185
9	H	0.185
10	H	0.189
11	H	0.200
12	H	0.175
13	H	0.189
14	H	0.200
15	H	0.175

	x	y	z
x	10.011	-0.004	0.000
y	-0.004	9.950	0.000
z	0.000	0.000	7.412

<r²>	192.638
(<r²>)^1/2	13.879

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)