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	hartrees
Energy at 0K	-345.773103
Energy at 298.15K	-345.781349
HF Energy	-345.773103
Nuclear repulsion energy	293.200184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3053	10.62
2	A	3006	2995	9.29
3	A	2993	2981	3.91
4	A	2954	2943	0.32
5	A	1721	1715	19.91
6	A	1441	1435	2.04
7	A	1437	1431	19.15
8	A	1425	1419	8.44
9	A	1343	1338	3.46
10	A	1222	1217	24.30
11	A	1105	1101	2.55
12	A	1041	1037	0.49
13	A	898	895	3.29
14	A	750	747	0.30
15	A	603	601	2.27
16	A	470	468	4.31
17	A	314	313	0.75
18	A	168	167	0.09
19	A	139	138	0.89
20	A	65	64	6.69
21	B	3065	3053	12.81
22	B	3057	3045	8.97
23	B	3006	2994	0.92
24	B	2954	2943	5.54
25	B	1693	1686	308.78
26	B	1437	1431	1.07
27	B	1432	1426	28.29
28	B	1343	1338	81.11
29	B	1202	1198	62.69
30	B	1132	1127	235.49
31	B	1025	1021	23.11
32	B	969	965	1.61
33	B	846	843	55.39
34	B	755	752	23.31
35	B	531	529	26.05
36	B	483	481	0.69
37	B	402	401	1.08
38	B	168	167	0.46
39	B	38	37	9.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.012
C2	0.000	1.255	0.101
C3	0.000	-1.255	0.101
C4	-1.371	1.790	-0.291
C5	1.371	-1.790	-0.291
O6	1.048	1.736	-0.302
O7	-1.048	-1.736	-0.302
H8	-0.903	-0.034	1.633
H9	0.903	0.034	1.633
H10	-1.268	2.563	-1.060
H11	-2.008	0.966	-0.648
H12	-1.870	2.216	0.594
H13	1.268	-2.563	-1.060
H14	2.008	-0.966	-0.648
H15	1.870	-2.216	0.594

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5511	1.5511	2.6041	2.6041	2.4162	2.4162	1.0969	1.0969	3.5315	2.7790	2.9297	3.5315	2.7790	2.9297
C2	1.5511		2.5104	1.5229	3.3625	1.2210	3.1952	2.1971	2.1577	2.1603	2.1626	2.1597	4.1874	3.0869	3.9739
C3	1.5511	2.5104		3.3625	1.5229	3.1952	1.2210	2.1577	2.1971	4.1874	3.0869	3.9739	2.1603	2.1626	2.1597
C4	2.6041	1.5229	3.3625		4.5096	2.4193	3.5413	2.6922	3.4580	1.0955	1.1008	1.1019	5.1484	4.3754	5.2286
C5	2.6041	3.3625	1.5229	4.5096		3.5413	2.4193	3.4580	2.6922	5.1484	4.3754	5.2286	1.0955	1.1008	1.1019
O6	2.4162	1.2210	3.1952	2.4193	3.5413		4.0560	3.2688	2.5810	2.5734	3.1702	3.0896	4.3713	2.8894	4.1356
O7	2.4162	3.1952	1.2210	3.5413	2.4193	4.0560		2.5810	3.2688	4.3713	2.8894	4.1356	2.5734	3.1702	3.0896
H8	1.0969	2.1971	2.1577	2.6922	3.4580	3.2688	2.5810		1.8082	3.7594	2.7252	2.6605	4.2856	3.8146	3.6787
H9	1.0969	2.1577	2.1971	3.4580	2.6922	2.5810	3.2688	1.8082		4.2856	3.8146	3.6787	3.7594	2.7252	2.6605
H10	3.5315	2.1603	4.1874	1.0955	5.1484	2.5734	4.3713	3.7594	4.2856		1.8070	1.7945	5.7190	4.8333	5.9521
H11	2.7790	2.1626	3.0869	1.1008	4.3754	3.1702	2.8894	2.7252	3.8146	1.8070		1.7679	4.8333	4.4570	5.1685
H12	2.9297	2.1597	3.9739	1.1019	5.2286	3.0896	4.1356	2.6605	3.6787	1.7945	1.7679		5.9521	5.1685	5.7996
H13	3.5315	4.1874	2.1603	5.1484	1.0955	4.3713	2.5734	4.2856	3.7594	5.7190	4.8333	5.9521		1.8070	1.7945
H14	2.7790	3.0869	2.1626	4.3754	1.1008	2.8894	3.1702	3.8146	2.7252	4.8333	4.4570	5.1685	1.8070		1.7679
H15	2.9297	3.9739	2.1597	5.2286	1.1019	4.1356	3.0896	3.6787	2.6605	5.9521	5.1685	5.7996	1.7945	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.798	C1	C2	O6	120.832
C1	C3	C5	115.798	C1	C3	O7	120.832
C2	C1	C3	108.039	C2	C1	H8	110.974
C2	C1	H9	107.907	C2	C4	H10	110.116
C2	C4	H11	109.978	C2	C4	H12	109.695
C3	C1	H8	107.907	C3	C1	H9	110.974
C3	C5	H13	110.116	C3	C5	H14	109.978
C3	C5	H15	109.695	C4	C2	O6	123.322
C5	C3	O7	123.322	H8	C1	H9	111.014
H10	C4	H11	110.722	H10	C4	H12	109.508
H11	C4	H12	106.760	H13	C5	H14	110.722
H13	C5	H15	109.508	H14	C5	H15	106.760

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: BLYP/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	-0.261
2	C	0.158
3	C	0.158
4	C	-0.287
5	C	-0.287
6	O	-0.259
7	O	-0.259
8	H	0.133
9	H	0.133
10	H	0.127
11	H	0.133
12	H	0.124
13	H	0.127
14	H	0.133
15	H	0.124

	x	y	z
x	10.168	-0.690	0.000
y	-0.690	10.820	0.000
z	0.000	0.000	7.695

<r²>	235.642
(<r²>)^1/2	15.351

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)