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	hartrees
Energy at 0K	-345.437657
Energy at 298.15K	-345.446109
HF Energy	-345.437657
Nuclear repulsion energy	297.260538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3053	5.63
2	A	3141	2998	3.57
3	A	3106	2964	1.82
4	A	3066	2926	0.24
5	A	1859	1774	20.39
6	A	1483	1415	14.92
7	A	1479	1411	12.07
8	A	1465	1398	8.27
9	A	1396	1332	9.54
10	A	1284	1225	25.34
11	A	1147	1095	1.48
12	A	1079	1030	0.96
13	A	945	902	0.45
14	A	803	766	0.15
15	A	628	599	1.50
16	A	490	468	6.45
17	A	323	308	0.87
18	A	178	169	0.21
19	A	142	136	0.86
20	A	62	60	7.43
21	B	3199	3053	5.32
22	B	3183	3038	4.40
23	B	3141	2998	0.30
24	B	3066	2926	2.07
25	B	1832	1749	314.02
26	B	1479	1412	1.29
27	B	1472	1405	23.68
28	B	1395	1331	117.84
29	B	1258	1200	169.05
30	B	1200	1145	122.70
31	B	1063	1015	4.16
32	B	996	950	0.70
33	B	903	862	15.48
34	B	821	784	8.31
35	B	547	522	27.06
36	B	501	478	0.84
37	B	411	393	1.44
38	B	178	169	0.61
39	B	45	43	11.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.017
C2	0.000	1.227	0.106
C3	0.000	-1.227	0.106
C4	-1.354	1.735	-0.305
C5	1.354	-1.735	-0.305
O6	1.041	1.704	-0.289
O7	-1.041	-1.704	-0.289
H8	-0.900	-0.032	1.634
H9	0.900	0.032	1.634
H10	-1.253	2.495	-1.081
H11	-1.968	0.899	-0.658
H12	-1.868	2.161	0.563
H13	1.253	-2.495	-1.081
H14	1.968	-0.899	-0.658
H15	1.868	-2.161	0.563

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5278	1.5278	2.5670	2.5670	2.3859	2.3859	1.0923	1.0923	3.4915	2.7356	2.8925	3.4915	2.7356	2.8925
C2	1.5278		2.4536	1.5033	3.2821	1.2117	3.1354	2.1750	2.1384	2.1413	2.1361	2.1384	4.1021	2.9954	3.8958
C3	1.5278	2.4536		3.2821	1.5033	3.1354	1.2117	2.1384	2.1750	4.1021	2.9954	3.8958	2.1413	2.1361	2.1384
C4	2.5670	1.5033	3.2821		4.4008	2.3954	3.4530	2.6625	3.4266	1.0902	1.0956	1.0959	5.0282	4.2532	5.1296
C5	2.5670	3.2821	1.5033	4.4008		3.4530	2.3954	3.4266	2.6625	5.0282	4.2532	5.1296	1.0902	1.0956	1.0959
O6	2.3859	1.2117	3.1354	2.3954	3.4530		3.9942	3.2377	2.5520	2.5526	3.1367	3.0663	4.2779	2.7871	4.0433
O7	2.3859	3.1354	1.2117	3.4530	2.3954	3.9942		2.5520	3.2377	4.2779	2.7871	4.0433	2.5526	3.1367	3.0663
H8	1.0923	2.1750	2.1384	2.6625	3.4266	3.2377	2.5520		1.8019	3.7253	2.6944	2.6256	4.2508	3.7723	3.6531
H9	1.0923	2.1384	2.1750	3.4266	2.6625	2.5520	3.2377	1.8019		4.2508	3.7723	3.6531	3.7253	2.6944	2.6256
H10	3.4915	2.1413	4.1021	1.0902	5.0282	2.5526	4.2779	3.7253	4.2508		1.7990	1.7866	5.5832	4.6972	5.8412
H11	2.7356	2.1361	2.9954	1.0956	4.2532	3.1367	2.7871	2.6944	3.7723	1.7990		1.7593	4.6972	4.3260	5.0564
H12	2.8925	2.1384	3.8958	1.0959	5.1296	3.0663	4.0433	2.6256	3.6531	1.7866	1.7593		5.8412	5.0564	5.7134
H13	3.4915	4.1021	2.1413	5.0282	1.0902	4.2779	2.5526	4.2508	3.7253	5.5832	4.6972	5.8412		1.7990	1.7866
H14	2.7356	2.9954	2.1361	4.2532	1.0956	2.7871	3.1367	3.7723	2.6944	4.6972	4.3260	5.0564	1.7990		1.7593
H15	2.8925	3.8958	2.1384	5.1296	1.0959	4.0433	3.0663	3.6531	2.6256	5.8412	5.0564	5.7134	1.7866	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.748	C1	C2	O6	120.697
C1	C3	C5	115.748	C1	C3	O7	120.697
C2	C1	C3	106.836	C2	C1	H8	111.135
C2	C1	H9	108.258	C2	C4	H10	110.291
C2	C4	H11	109.561	C2	C4	H12	109.719
C3	C1	H8	108.258	C3	C1	H9	111.135
C3	C5	H13	110.291	C3	C5	H14	109.561
C3	C5	H15	109.719	C4	C2	O6	123.484
C5	C3	O7	123.484	H8	C1	H9	111.147
H10	C4	H11	110.786	H10	C4	H12	109.620
H11	C4	H12	106.797	H13	C5	H14	110.786
H13	C5	H15	109.620	H14	C5	H15	106.797

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: HSEh1PBE/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	-0.381
2	C	0.414
3	C	0.414
4	C	-0.466
5	C	-0.466
6	O	-0.427
7	O	-0.427
8	H	0.164
9	H	0.164
10	H	0.167
11	H	0.178
12	H	0.160
13	H	0.167
14	H	0.178
15	H	0.160

	x	y	z
x	9.076	-0.246	0.000
y	-0.246	9.099	0.000
z	0.000	0.000	6.863

<r²>	227.390
(<r²>)^1/2	15.079

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)