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	hartrees
Energy at 0K	-343.890114
Energy at 298.15K	-343.898772
HF Energy	-343.890114
Nuclear repulsion energy	296.448283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3053	8.09
2	A	3111	3002	2.37
3	A	3104	2995	2.69
4	A	3050	2943	0.19
5	A	1759	1697	10.80
6	A	1539	1485	21.74
7	A	1532	1478	1.64
8	A	1511	1458	16.38
9	A	1436	1386	5.08
10	A	1278	1234	29.40
11	A	1161	1120	5.93
12	A	1123	1084	3.59
13	A	948	915	2.58
14	A	785	758	0.02
15	A	639	617	1.38
16	A	475	458	5.38
17	A	339	327	0.96
18	A	215	208	0.33
19	A	154	149	0.37
20	A	76	73	6.24
21	B	3183	3071	3.65
22	B	3164	3053	5.95
23	B	3104	2995	0.01
24	B	3050	2942	3.29
25	B	1735	1674	177.29
26	B	1539	1485	6.79
27	B	1527	1473	33.39
28	B	1437	1386	115.47
29	B	1284	1239	53.87
30	B	1176	1135	219.02
31	B	1079	1041	23.73
32	B	1049	1012	1.21
33	B	893	861	46.83
34	B	775	748	12.84
35	B	544	525	22.62
36	B	510	492	5.12
37	B	427	412	0.68
38	B	215	207	1.40
39	B	43	41	11.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.054
C2	0.000	1.221	0.115
C3	0.000	-1.221	0.115
C4	-1.393	1.630	-0.319
C5	1.393	-1.630	-0.319
O6	1.048	1.724	-0.296
O7	-1.048	-1.724	-0.296
H8	-0.905	-0.013	1.663
H9	0.905	0.013	1.663
H10	-1.343	2.336	-1.150
H11	-1.950	0.729	-0.605
H12	-1.922	2.093	0.523
H13	1.343	-2.336	-1.150
H14	1.950	-0.729	-0.605
H15	1.922	-2.093	0.523

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5407	1.5407	2.5467	2.5467	2.4273	2.4273	1.0910	1.0910	3.4816	2.6621	2.8910	3.4816	2.6621	2.8910
C2	1.5407		2.4420	1.5156	3.2030	1.2325	3.1525	2.1774	2.1624	2.1560	2.1360	2.1498	4.0071	2.8501	3.8531
C3	1.5407	2.4420		3.2030	1.5156	3.1525	1.2325	2.1624	2.1774	4.0071	2.8501	3.8531	2.1560	2.1360	2.1498
C4	2.5467	1.5156	3.2030		4.2889	2.4430	3.3718	2.6213	3.4392	1.0913	1.0971	1.0975	4.8897	4.1018	5.0563
C5	2.5467	3.2030	1.5156	4.2889		3.3718	2.4430	3.4392	2.6213	4.8897	4.1018	5.0563	1.0913	1.0971	1.0975
O6	2.4273	1.2325	3.1525	2.4430	3.3718		4.0346	3.2664	2.6046	2.6121	3.1738	3.1026	4.1592	2.6317	4.0008
O7	2.4273	3.1525	1.2325	3.3718	2.4430	4.0346		2.6046	3.2664	4.1592	2.6317	4.0008	2.6121	3.1738	3.1026
H8	1.0910	2.1774	2.1624	2.6213	3.4392	3.2664	2.6046		1.8103	3.6917	2.6053	2.6023	4.2857	3.7159	3.6902
H9	1.0910	2.1624	2.1774	3.4392	2.6213	2.6046	3.2664	1.8103		4.2857	3.7159	3.6902	3.6917	2.6053	2.6023
H10	3.4816	2.1560	4.0071	1.0913	4.8897	2.6121	4.1592	3.6917	4.2857		1.8022	1.7876	5.3892	4.5319	5.7517
H11	2.6621	2.1360	2.8501	1.0971	4.1018	3.1738	2.6317	2.6053	3.7159	1.8022		1.7708	4.5319	4.1638	4.9225
H12	2.8910	2.1498	3.8531	1.0975	5.0563	3.1026	4.0008	2.6023	3.6902	1.7876	1.7708		5.7517	4.9225	5.6837
H13	3.4816	4.0071	2.1560	4.8897	1.0913	4.1592	2.6121	4.2857	3.6917	5.3892	4.5319	5.7517		1.8022	1.7876
H14	2.6621	2.8501	2.1360	4.1018	1.0971	2.6317	3.1738	3.7159	2.6053	4.5319	4.1638	4.9225	1.8022		1.7708
H15	2.8910	3.8531	2.1498	5.0563	1.0975	4.0008	3.1026	3.6902	2.6023	5.7517	4.9225	5.6837	1.7876	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.871	C1	C2	O6	121.759
C1	C3	C5	112.871	C1	C3	O7	121.759
C2	C1	C3	104.845	C2	C1	H8	110.500
C2	C1	H9	109.314	C2	C4	H10	110.531
C2	C4	H11	108.619	C2	C4	H12	109.672
C3	C1	H8	109.314	C3	C1	H9	110.500
C3	C5	H13	110.531	C3	C5	H14	108.619
C3	C5	H15	109.672	C4	C2	O6	125.169
C5	C3	O7	125.169	H8	C1	H9	112.122
H10	C4	H11	110.875	H10	C4	H12	109.507
H11	C4	H12	107.579	H13	C5	H14	110.875
H13	C5	H15	109.507	H14	C5	H15	107.579

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYP/3-21G

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	-0.548
2	C	0.430
3	C	0.430
4	C	-0.635
5	C	-0.635
6	O	-0.434
7	O	-0.434
8	H	0.230
9	H	0.230
10	H	0.225
11	H	0.236
12	H	0.223
13	H	0.225
14	H	0.236
15	H	0.223

	x	y	z
x	8.447	-0.246	0.000
y	-0.246	8.341	0.000
z	0.000	0.000	6.294

<r²>	225.078
(<r²>)^1/2	15.003

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)