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	hartrees
Energy at 0K	-345.714147
Energy at 298.15K	-345.722426
HF Energy	-345.714147
Nuclear repulsion energy	295.338326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3059	9.76
2	A	3045	3001	7.81
3	A	3028	2984	3.76
4	A	2983	2940	0.41
5	A	1744	1719	18.95
6	A	1453	1432	3.95
7	A	1446	1425	20.01
8	A	1435	1414	5.31
9	A	1356	1337	3.80
10	A	1241	1223	25.28
11	A	1119	1103	2.27
12	A	1050	1035	0.54
13	A	911	898	2.41
14	A	763	752	0.25
15	A	610	601	1.83
16	A	479	472	4.49
17	A	323	319	0.86
18	A	156	154	0.01
19	A	141	139	1.07
20	A	55	54	7.76
21	B	3104	3060	10.60
22	B	3098	3053	8.35
23	B	3044	3001	0.26
24	B	2983	2940	5.04
25	B	1712	1688	360.77
26	B	1446	1425	0.88
27	B	1441	1420	27.91
28	B	1355	1336	84.54
29	B	1215	1197	73.05
30	B	1150	1134	243.68
31	B	1037	1023	16.86
32	B	974	960	2.77
33	B	861	848	50.01
34	B	775	763	22.95
35	B	542	534	23.05
36	B	488	481	0.80
37	B	412	406	1.74
38	B	154	152	0.21
39	B	43	43	10.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.010
C2	0.000	1.241	0.102
C3	0.000	-1.241	0.102
C4	-1.363	1.748	-0.308
C5	1.363	-1.748	-0.308
O6	1.043	1.737	-0.281
O7	-1.043	-1.737	-0.281
H8	-0.901	-0.028	1.628
H9	0.901	0.028	1.628
H10	-1.270	2.514	-1.080
H11	-1.982	0.914	-0.660
H12	-1.872	2.170	0.569
H13	1.270	-2.514	-1.080
H14	1.982	-0.914	-0.660
H15	1.872	-2.170	0.569

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5385	1.5385	2.5794	2.5794	2.4027	2.4027	1.0930	1.0930	3.5080	2.7487	2.9002	3.5080	2.7487	2.9002
C2	1.5385		2.4828	1.5111	3.3111	1.2163	3.1789	2.1804	2.1480	2.1519	2.1489	2.1415	4.1370	3.0256	3.9196
C3	1.5385	2.4828		3.3111	1.5111	3.1789	1.2163	2.1480	2.1804	4.1370	3.0256	3.9196	2.1519	2.1489	2.1415
C4	2.5794	1.5111	3.3111		4.4337	2.4063	3.5000	2.6678	3.4403	1.0918	1.0970	1.0982	5.0694	4.2898	5.1567
C5	2.5794	3.3111	1.5111	4.4337		3.5000	2.4063	3.4403	2.6678	5.0694	4.2898	5.1567	1.0918	1.0970	1.0982
O6	2.4027	1.2163	3.1789	2.4063	3.5000		4.0521	3.2466	2.5661	2.5675	3.1580	3.0669	4.3318	2.8378	4.0840
O7	2.4027	3.1789	1.2163	3.5000	2.4063	4.0521		2.5661	3.2466	4.3318	2.8378	4.0840	2.5675	3.1580	3.0669
H8	1.0930	2.1804	2.1480	2.6678	3.4403	3.2466	2.5661		1.8037	3.7329	2.7002	2.6265	4.2698	3.7863	3.6611
H9	1.0930	2.1480	2.1804	3.4403	2.6678	2.5661	3.2466	1.8037		4.2698	3.7863	3.6611	3.7329	2.7002	2.6265
H10	3.5080	2.1519	4.1370	1.0918	5.0694	2.5675	4.3318	3.7329	4.2698		1.8016	1.7888	5.6336	4.7440	5.8770
H11	2.7487	2.1489	3.0256	1.0970	4.2898	3.1580	2.8378	2.7002	3.7863	1.8016		1.7612	4.7440	4.3655	5.0871
H12	2.9002	2.1415	3.9196	1.0982	5.1567	3.0669	4.0840	2.6265	3.6611	1.7888	1.7612		5.8770	5.0871	5.7326
H13	3.5080	4.1370	2.1519	5.0694	1.0918	4.3318	2.5675	4.2698	3.7329	5.6336	4.7440	5.8770		1.8016	1.7888
H14	2.7487	3.0256	2.1489	4.2898	1.0970	2.8378	3.1580	3.7863	2.7002	4.7440	4.3655	5.0871	1.8016		1.7612
H15	2.9002	3.9196	2.1415	5.1567	1.0982	4.0840	3.0669	3.6611	2.6265	5.8770	5.0871	5.7326	1.7888	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.512	C1	C2	O6	120.980
C1	C3	C5	115.512	C1	C3	O7	120.980
C2	C1	C3	107.584	C2	C1	H8	110.766
C2	C1	H9	108.234	C2	C4	H10	110.490
C2	C4	H11	109.944	C2	C4	H12	109.293
C3	C1	H8	108.234	C3	C1	H9	110.766
C3	C5	H13	110.490	C3	C5	H14	109.944
C3	C5	H15	109.293	C4	C2	O6	123.469
C5	C3	O7	123.469	H8	C1	H9	111.202
H10	C4	H11	110.795	H10	C4	H12	109.533
H11	C4	H12	106.702	H13	C5	H14	110.795
H13	C5	H15	109.533	H14	C5	H15	106.702

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B97D3/TZVP

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	-0.194
2	C	0.131
3	C	0.131
4	C	-0.354
5	C	-0.354
6	O	-0.244
7	O	-0.244
8	H	0.142
9	H	0.142
10	H	0.141
11	H	0.152
12	H	0.128
13	H	0.141
14	H	0.152
15	H	0.128

	x	y	z
x	10.540	-0.343	0.000
y	-0.343	11.104	0.000
z	0.000	0.000	7.972

<r²>	231.648
(<r²>)^1/2	15.220

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)