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	hartrees
Energy at 0K	-345.822833
Energy at 298.15K	-345.831186
HF Energy	-345.822833
Nuclear repulsion energy	294.690497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3049	6.45
2	A	3104	2992	5.54
3	A	3080	2970	2.96
4	A	3041	2932	0.52
5	A	1799	1735	22.57
6	A	1484	1431	5.39
7	A	1478	1425	21.22
8	A	1465	1413	6.51
9	A	1395	1345	3.89
10	A	1272	1226	23.33
11	A	1145	1104	1.53
12	A	1076	1038	0.46
13	A	941	907	1.14
14	A	786	758	0.11
15	A	624	602	1.54
16	A	485	468	6.03
17	A	322	311	0.85
18	A	160	154	0.01
19	A	142	137	1.29
20	A	54	52	9.10
21	B	3162	3049	8.60
22	B	3149	3036	5.18
23	B	3103	2992	0.36
24	B	3040	2932	3.37
25	B	1770	1707	387.68
26	B	1478	1425	1.26
27	B	1470	1417	29.72
28	B	1394	1344	87.44
29	B	1261	1215	103.77
30	B	1190	1147	191.93
31	B	1061	1023	8.32
32	B	999	963	0.99
33	B	896	864	25.64
34	B	802	773	12.03
35	B	547	527	25.52
36	B	498	480	1.33
37	B	410	395	2.04
38	B	160	154	0.17
39	B	39	38	12.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.996
C2	0.000	1.248	0.099
C3	0.000	-1.248	0.099
C4	-1.351	1.797	-0.295
C5	1.351	-1.797	-0.295
O6	1.050	1.731	-0.287
O7	-1.050	-1.731	-0.287
H8	-0.899	-0.031	1.616
H9	0.899	0.031	1.616
H10	-1.235	2.581	-1.045
H11	-1.989	0.991	-0.675
H12	-1.851	2.207	0.591
H13	1.235	-2.581	-1.045
H14	1.989	-0.991	-0.675
H15	1.851	-2.207	0.591

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5367	1.5367	2.5924	2.5924	2.3961	2.3961	1.0927	1.0927	3.5146	2.7805	2.9090	3.5146	2.7805	2.9090
C2	1.5367		2.4954	1.5106	3.3541	1.2180	3.1814	2.1787	2.1425	2.1476	2.1499	2.1424	4.1827	3.0931	3.9502
C3	1.5367	2.4954		3.3541	1.5106	3.1814	1.2180	2.1425	2.1787	4.1827	3.0931	3.9502	2.1476	2.1499	2.1424
C4	2.5924	1.5106	3.3541		4.4962	2.4015	3.5405	2.6835	3.4399	1.0910	1.0961	1.0971	5.1399	4.3672	5.2029
C5	2.5924	3.3541	1.5106	4.4962		3.5405	2.4015	3.4399	2.6835	5.1399	4.3672	5.2029	1.0910	1.0961	1.0971
O6	2.3961	1.2180	3.1814	2.4015	3.5405		4.0483	3.2438	2.5556	2.5534	3.1517	3.0679	4.3821	2.9054	4.1131
O7	2.3961	3.1814	1.2180	3.5405	2.4015	4.0483		2.5556	3.2438	4.3821	2.9054	4.1131	2.5534	3.1517	3.0679
H8	1.0927	2.1787	2.1425	2.6835	3.4399	3.2438	2.5556		1.7989	3.7443	2.7359	2.6399	4.2588	3.8096	3.6536
H9	1.0927	2.1425	2.1787	3.4399	2.6835	2.5556	3.2438	1.7989		4.2588	3.8096	3.6536	3.7443	2.7359	2.6399
H10	3.5146	2.1476	4.1827	1.0910	5.1399	2.5534	4.3821	3.7443	4.2588		1.7983	1.7873	5.7233	4.8265	5.9270
H11	2.7805	2.1499	3.0931	1.0961	4.3672	3.1517	2.9054	2.7359	3.8096	1.7983		1.7608	4.8265	4.4447	5.1555
H12	2.9090	2.1424	3.9502	1.0971	5.2029	3.0679	4.1131	2.6399	3.6536	1.7873	1.7608		5.9270	5.1555	5.7613
H13	3.5146	4.1827	2.1476	5.1399	1.0910	4.3821	2.5534	4.2588	3.7443	5.7233	4.8265	5.9270		1.7983	1.7873
H14	2.7805	3.0931	2.1499	4.3672	1.0961	2.9054	3.1517	3.8096	2.7359	4.8265	4.4447	5.1555	1.7983		1.7608
H15	2.9090	3.9502	2.1424	5.2029	1.0971	4.1131	3.0679	3.6536	2.6399	5.9270	5.1555	5.7613	1.7873	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.581	C1	C2	O6	120.442
C1	C3	C5	116.581	C1	C3	O7	120.442
C2	C1	C3	108.574	C2	C1	H8	110.781
C2	C1	H9	107.947	C2	C4	H10	110.234
C2	C4	H11	110.113	C2	C4	H12	109.457
C3	C1	H8	107.947	C3	C1	H9	110.781
C3	C5	H13	110.234	C3	C5	H14	110.113
C3	C5	H15	109.457	C4	C2	O6	122.956
C5	C3	O7	122.956	H8	C1	H9	110.798
H10	C4	H11	110.626	H10	C4	H12	109.536
H11	C4	H12	106.807	H13	C5	H14	110.626
H13	C5	H15	109.536	H14	C5	H15	106.807

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYP/6-31+G**

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	-0.300
2	C	0.365
3	C	0.365
4	C	-0.530
5	C	-0.530
6	O	-0.404
7	O	-0.404
8	H	0.175
9	H	0.175
10	H	0.180
11	H	0.191
12	H	0.172
13	H	0.180
14	H	0.191
15	H	0.172

	x	y	z
x	10.527	-0.133	0.000
y	-0.133	10.596	0.000
z	0.000	0.000	7.863

<r²>	234.361
(<r²>)^1/2	15.309

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)