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	hartrees
Energy at 0K	-345.530602
Energy at 298.15K	-345.539086
HF Energy	-345.175915
Nuclear repulsion energy	296.367361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3179	9.62
2	A	3127	3127	8.69
3	A	3099	3099	4.28
4	A	3062	3062	0.27
5	A	1792	1792	18.89
6	A	1508	1508	3.77
7	A	1504	1504	22.94
8	A	1493	1493	9.15
9	A	1417	1417	7.03
10	A	1292	1292	23.78
11	A	1163	1163	2.09
12	A	1094	1094	0.44
13	A	953	953	1.85
14	A	797	797	0.21
15	A	629	629	1.81
16	A	491	491	6.34
17	A	322	322	0.74
18	A	170	170	0.03
19	A	146	146	0.93
20	A	62	62	7.13
21	B	3179	3179	11.02
22	B	3168	3168	8.26
23	B	3127	3127	1.77
24	B	3062	3062	4.97
25	B	1767	1767	281.55
26	B	1504	1504	0.92
27	B	1500	1500	33.69
28	B	1417	1417	93.27
29	B	1276	1276	112.40
30	B	1205	1205	155.58
31	B	1076	1076	8.00
32	B	1016	1016	0.72
33	B	907	907	22.94
34	B	808	808	9.36
35	B	551	551	26.02
36	B	501	501	1.24
37	B	415	415	1.21
38	B	171	171	0.27
39	B	54	54	10.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.015
C2	0.000	1.232	0.103
C3	0.000	-1.232	0.103
C4	-1.358	1.754	-0.298
C5	1.358	-1.754	-0.298
O6	1.042	1.709	-0.295
O7	-1.042	-1.709	-0.295
H8	-0.897	-0.033	1.633
H9	0.897	0.033	1.633
H10	-1.254	2.513	-1.071
H11	-1.987	0.933	-0.650
H12	-1.858	2.187	0.573
H13	1.254	-2.513	-1.071
H14	1.987	-0.933	-0.650
H15	1.858	-2.187	0.573

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5328	1.5328	2.5782	2.5782	2.3915	2.3915	1.0900	1.0900	3.4986	2.7549	2.9042	3.4986	2.7549	2.9042
C2	1.5328		2.4645	1.5096	3.3054	1.2125	3.1452	2.1789	2.1409	2.1431	2.1458	2.1417	4.1209	3.0333	3.9203
C3	1.5328	2.4645		3.3054	1.5096	3.1452	1.2125	2.1409	2.1789	4.1209	3.0333	3.9203	2.1431	2.1458	2.1417
C4	2.5782	1.5096	3.3054		4.4374	2.4004	3.4775	2.6721	3.4321	1.0881	1.0926	1.0937	5.0632	4.3049	5.1618
C5	2.5782	3.3054	1.5096	4.4374		3.4775	2.4004	3.4321	2.6721	5.0632	4.3049	5.1618	1.0881	1.0926	1.0937
O6	2.3915	1.2125	3.1452	2.4004	3.4775		4.0024	3.2419	2.5584	2.5537	3.1463	3.0646	4.2982	2.8277	4.0743
O7	2.3915	3.1452	1.2125	3.4775	2.4004	4.0024		2.5584	3.2419	4.2982	2.8277	4.0743	2.5537	3.1463	3.0646
H8	1.0900	2.1789	2.1409	2.6721	3.4321	3.2419	2.5584		1.7950	3.7318	2.7086	2.6424	4.2534	3.7867	3.6548
H9	1.0900	2.1409	2.1789	3.4321	2.6721	2.5584	3.2419	1.7950		4.2534	3.7867	3.6548	3.7318	2.7086	2.6424
H10	3.4986	2.1431	4.1209	1.0881	5.0632	2.5537	4.2982	3.7318	4.2534		1.7923	1.7810	5.6181	4.7492	5.8727
H11	2.7549	2.1458	3.0333	1.0926	4.3049	3.1463	2.8277	2.7086	3.7867	1.7923		1.7570	4.7492	4.3892	5.1005
H12	2.9042	2.1417	3.9203	1.0937	5.1618	3.0646	4.0743	2.6424	3.6548	1.7810	1.7570		5.8727	5.1005	5.7407
H13	3.4986	4.1209	2.1431	5.0632	1.0881	4.2982	2.5537	4.2534	3.7318	5.6181	4.7492	5.8727		1.7923	1.7810
H14	2.7549	3.0333	2.1458	4.3049	1.0926	2.8277	3.1463	3.7867	2.7086	4.7492	4.3892	5.1005	1.7923		1.7570
H15	2.9042	3.9203	2.1417	5.1618	1.0937	4.0743	3.0646	3.6548	2.6424	5.8727	5.1005	5.7407	1.7810	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.860	C1	C2	O6	120.734
C1	C3	C5	115.860	C1	C3	O7	120.734
C2	C1	C3	107.010	C2	C1	H8	111.230
C2	C1	H9	108.236	C2	C4	H10	110.121
C2	C4	H11	110.061	C2	C4	H12	109.668
C3	C1	H8	108.236	C3	C1	H9	111.230
C3	C5	H13	110.121	C3	C5	H14	110.061
C3	C5	H15	109.668	C4	C2	O6	123.354
C5	C3	O7	123.354	H8	C1	H9	110.847
H10	C4	H11	110.551	H10	C4	H12	109.430
H11	C4	H12	106.951	H13	C5	H14	110.551
H13	C5	H15	109.430	H14	C5	H15	106.951

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B2PLYP/6-311G*

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	-0.585
2	C	0.308
3	C	0.308
4	C	-0.706
5	C	-0.706
6	O	-0.287
7	O	-0.287
8	H	0.248
9	H	0.248
10	H	0.242
11	H	0.250
12	H	0.237
13	H	0.242
14	H	0.250
15	H	0.237

	x	y	z
x	9.464	-0.358	0.000
y	-0.358	9.383	0.000
z	0.000	0.000	7.238

<r²>	230.071
(<r²>)^1/2	15.168

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)