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	hartrees
Energy at 0K	-345.503086
Energy at 298.15K	-345.511354
HF Energy	-345.503086
Nuclear repulsion energy	295.426052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3065	6.47
2	A	3026	3005	3.64
3	A	3007	2987	2.04
4	A	2966	2945	0.24
5	A	1740	1728	18.41
6	A	1422	1412	6.43
7	A	1417	1407	16.59
8	A	1405	1395	7.23
9	A	1328	1319	5.98
10	A	1227	1219	22.39
11	A	1097	1090	1.27
12	A	1033	1026	0.54
13	A	903	897	1.45
14	A	765	760	0.30
15	A	605	601	2.16
16	A	472	469	4.21
17	A	313	311	0.87
18	A	166	165	0.07
19	A	137	137	0.78
20	A	66	66	7.02
21	B	3086	3065	7.31
22	B	3077	3056	5.13
23	B	3025	3004	0.01
24	B	2966	2945	2.56
25	B	1709	1698	326.03
26	B	1416	1407	0.58
27	B	1411	1402	27.24
28	B	1326	1317	98.53
29	B	1183	1175	94.75
30	B	1143	1135	225.11
31	B	1018	1011	13.19
32	B	956	949	2.23
33	B	857	851	38.49
34	B	783	777	19.69
35	B	530	527	25.95
36	B	482	479	0.87
37	B	397	395	1.66
38	B	166	165	0.32
39	B	45	45	10.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.011
C2	0.000	1.238	0.102
C3	0.000	-1.238	0.102
C4	-1.360	1.755	-0.298
C5	1.360	-1.755	-0.298
O6	1.046	1.723	-0.294
O7	-1.046	-1.723	-0.294
H8	-0.905	-0.032	1.629
H9	0.905	0.032	1.629
H10	-1.265	2.525	-1.070
H11	-1.986	0.921	-0.650
H12	-1.868	2.175	0.584
H13	1.265	-2.525	-1.070
H14	1.986	-0.921	-0.650
H15	1.868	-2.175	0.584

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5362	1.5362	2.5771	2.5771	2.4016	2.4016	1.0965	1.0965	3.5080	2.7479	2.8987	3.5080	2.7479	2.8987
C2	1.5362		2.4767	1.5084	3.3119	1.2190	3.1659	2.1828	2.1464	2.1514	2.1471	2.1445	4.1397	3.0285	3.9210
C3	1.5362	2.4767		3.3119	1.5084	3.1659	1.2190	2.1464	2.1828	4.1397	3.0285	3.9210	2.1514	2.1471	2.1445
C4	2.5771	1.5084	3.3119		4.4401	2.4056	3.4926	2.6667	3.4366	1.0948	1.1009	1.1012	5.0797	4.2986	5.1615
C5	2.5771	3.3119	1.5084	4.4401		3.4926	2.4056	3.4366	2.6667	5.0797	4.2986	5.1615	1.0948	1.1009	1.1012
O6	2.4016	1.2190	3.1659	2.4056	3.4926		4.0318	3.2537	2.5653	2.5656	3.1561	3.0764	4.3244	2.8290	4.0802
O7	2.4016	3.1659	1.2190	3.4926	2.4056	4.0318		2.5653	3.2537	4.3244	2.8290	4.0802	2.5656	3.1561	3.0764
H8	1.0965	2.1828	2.1464	2.6667	3.4366	3.2537	2.5653		1.8114	3.7352	2.6962	2.6248	4.2672	3.7871	3.6571
H9	1.0965	2.1464	2.1828	3.4366	2.6667	2.5653	3.2537	1.8114		4.2672	3.7871	3.6571	3.7352	2.6962	2.6248
H10	3.5080	2.1514	4.1397	1.0948	5.0797	2.5656	4.3244	3.7352	4.2672		1.8083	1.7951	5.6483	4.7559	5.8858
H11	2.7479	2.1471	3.0285	1.1009	4.2986	3.1561	2.8290	2.6962	3.7871	1.8083		1.7637	4.7559	4.3781	5.0952
H12	2.8987	2.1445	3.9210	1.1012	5.1615	3.0764	4.0802	2.6248	3.6571	1.7951	1.7637		5.8858	5.0952	5.7343
H13	3.5080	4.1397	2.1514	5.0797	1.0948	4.3244	2.5656	4.2672	3.7352	5.6483	4.7559	5.8858		1.8083	1.7951
H14	2.7479	3.0285	2.1471	4.2986	1.1009	2.8290	3.1561	3.7871	2.6962	4.7559	4.3781	5.0952	1.8083		1.7637
H15	2.8987	3.9210	2.1445	5.1615	1.1012	4.0802	3.0764	3.6571	2.6248	5.8858	5.0952	5.7343	1.7951	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.651	C1	C2	O6	120.874
C1	C3	C5	115.651	C1	C3	O7	120.874
C2	C1	C3	107.437	C2	C1	H8	110.913
C2	C1	H9	108.066	C2	C4	H10	110.467
C2	C4	H11	109.759	C2	C4	H12	109.541
C3	C1	H8	108.066	C3	C1	H9	110.913
C3	C5	H13	110.467	C3	C5	H14	109.759
C3	C5	H15	109.541	C4	C2	O6	123.426
C5	C3	O7	123.426	H8	C1	H9	111.386
H10	C4	H11	110.887	H10	C4	H12	109.661
H11	C4	H12	106.438	H13	C5	H14	110.887
H13	C5	H15	109.661	H14	C5	H15	106.438

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	-0.168
2	C	0.166
3	C	0.166
4	C	-0.275
5	C	-0.275
6	O	-0.240
7	O	-0.240
8	H	0.102
9	H	0.102
10	H	0.110
11	H	0.115
12	H	0.104
13	H	0.110
14	H	0.115
15	H	0.104

	x	y	z
x	10.657	-0.658	0.000
y	-0.658	11.378	0.000
z	0.000	0.000	8.152

<r²>	231.122
(<r²>)^1/2	15.203

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)