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	hartrees
Energy at 0K	-343.890131
Energy at 298.15K	-343.898827
HF Energy	-343.890131
Nuclear repulsion energy	296.428823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3053	8.08
2	A	3111	3002	2.26
3	A	3103	2994	2.77
4	A	3049	2942	0.19
5	A	1759	1697	10.76
6	A	1540	1486	22.30
7	A	1532	1478	1.01
8	A	1511	1458	16.61
9	A	1437	1387	4.98
10	A	1278	1233	29.88
11	A	1160	1120	5.57
12	A	1124	1084	3.64
13	A	950	917	2.58
14	A	786	758	0.02
15	A	641	619	1.35
16	A	475	458	5.36
17	A	339	328	0.97
18	A	219	211	0.37
19	A	156	150	0.36
20	A	77	74	6.22
21	B	3182	3070	3.63
22	B	3164	3053	6.08
23	B	3103	2994	0.02
24	B	3049	2942	3.21
25	B	1735	1675	176.79
26	B	1539	1485	6.34
27	B	1527	1473	34.41
28	B	1438	1387	114.82
29	B	1282	1237	52.90
30	B	1177	1136	219.70
31	B	1080	1042	24.39
32	B	1050	1013	1.18
33	B	894	863	46.75
34	B	776	749	12.72
35	B	545	526	22.66
36	B	510	492	5.25
37	B	427	412	0.68
38	B	218	211	1.41
39	B	52	50	11.87

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	1.631	-0.319
C5	1.393	-1.631	-0.319
O6	1.048	1.724	-0.295
O7	-1.048	-1.724	-0.295
H8	-0.905	-0.014	1.663
H9	0.905	0.014	1.663
H10	-1.343	2.340	-1.147
H11	-1.949	0.731	-0.609
H12	-1.923	2.090	0.525
H13	1.343	-2.340	-1.147
H14	1.949	-0.731	-0.609
H15	1.923	-2.090	0.525

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5405	1.5405	2.5468	2.5468	2.4272	2.4272	1.0910	1.0910	3.4818	2.6643	2.8891	3.4818	2.6643	2.8891
C2	1.5405		2.4424	1.5156	3.2038	1.2326	3.1531	2.1773	2.1621	2.1557	2.1362	2.1500	4.0097	2.8518	3.8512
C3	1.5405	2.4424		3.2038	1.5156	3.1531	1.2326	2.1621	2.1773	4.0097	2.8518	3.8512	2.1557	2.1362	2.1500
C4	2.5468	1.5156	3.2038		4.2901	2.4429	3.3732	2.6213	3.4390	1.0912	1.0972	1.0975	4.8928	4.1027	5.0555
C5	2.5468	3.2038	1.5156	4.2901		3.3732	2.4429	3.4390	2.6213	4.8928	4.1027	5.0555	1.0912	1.0972	1.0975
O6	2.4272	1.2326	3.1531	2.4429	3.3732		4.0355	3.2662	2.6042	2.6114	3.1729	3.1039	4.1631	2.6340	3.9986
O7	2.4272	3.1531	1.2326	3.3732	2.4429	4.0355		2.6042	3.2662	4.1631	2.6340	3.9986	2.6114	3.1729	3.1039
H8	1.0910	2.1773	2.1621	2.6213	3.4390	3.2662	2.6042		1.8103	3.6915	2.6089	2.5993	4.2850	3.7179	3.6886
H9	1.0910	2.1621	2.1773	3.4390	2.6213	2.6042	3.2662	1.8103		4.2850	3.7179	3.6886	3.6915	2.6089	2.5993
H10	3.4818	2.1557	4.0097	1.0912	4.8928	2.6114	4.1631	3.6915	4.2850		1.8020	1.7878	5.3958	4.5337	5.7523
H11	2.6643	2.1362	2.8518	1.0972	4.1027	3.1729	2.6340	2.6089	3.7179	1.8020		1.7707	4.5337	4.1630	4.9232
H12	2.8891	2.1500	3.8512	1.0975	5.0555	3.1039	3.9986	2.5993	3.6886	1.7878	1.7707		5.7523	4.9232	5.6806
H13	3.4818	4.0097	2.1557	4.8928	1.0912	4.1631	2.6114	4.2850	3.6915	5.3958	4.5337	5.7523		1.8020	1.7878
H14	2.6643	2.8518	2.1362	4.1027	1.0972	2.6340	3.1729	3.7179	2.6089	4.5337	4.1630	4.9232	1.8020		1.7707
H15	2.8891	3.8512	2.1500	5.0555	1.0975	3.9986	3.1039	3.6886	2.5993	5.7523	4.9232	5.6806	1.7878	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.885	C1	C2	O6	121.759
C1	C3	C5	112.885	C1	C3	O7	121.759
C2	C1	C3	104.878	C2	C1	H8	110.497
C2	C1	H9	109.300	C2	C4	H10	110.514
C2	C4	H11	108.631	C2	C4	H12	109.688
C3	C1	H8	109.300	C3	C1	H9	110.497
C3	C5	H13	110.514	C3	C5	H14	108.631
C3	C5	H15	109.688	C4	C2	O6	125.159
C5	C3	O7	125.159	H8	C1	H9	112.125
H10	C4	H11	110.852	H10	C4	H12	109.531
H11	C4	H12	107.567	H13	C5	H14	110.852
H13	C5	H15	109.531	H14	C5	H15	107.567

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYPultrafine/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	-0.243	0.000
y	-0.243	8.342	0.000
z	0.000	0.000	6.292

<r²>	225.144
(<r²>)^1/2	15.005

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)