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	hartrees
Energy at 0K	-63.328305
Energy at 298.15K	-63.337020
HF Energy	-63.328305
Nuclear repulsion energy	159.550561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3352	3021	19.07
2	A	3307	2981	39.41
3	A	3279	2956	14.21
4	A	3227	2909	0.62
5	A	1870	1685	19.29
6	A	1625	1465	9.90
7	A	1616	1457	30.62
8	A	1605	1447	8.36
9	A	1562	1408	3.89
10	A	1407	1268	31.07
11	A	1268	1143	0.94
12	A	1205	1086	0.59
13	A	1065	960	0.25
14	A	858	774	0.02
15	A	675	609	0.70
16	A	512	462	16.65
17	A	340	306	0.67
18	A	168	151	1.68
19	A	148	134	0.84
20	A	47	42	14.12
21	B	3358	3027	19.27
22	B	3350	3020	32.22
23	B	3306	2980	11.47
24	B	3227	2909	22.46
25	B	1849	1667	371.34
26	B	1616	1457	4.83
27	B	1608	1449	43.83
28	B	1562	1408	58.69
29	B	1454	1311	75.98
30	B	1351	1218	132.59
31	B	1178	1062	8.29
32	B	1132	1020	0.89
33	B	1026	925	0.94
34	B	879	792	1.23
35	B	579	522	31.52
36	B	539	486	15.74
37	B	427	385	2.80
38	B	156	140	0.06
39	B	51	46	17.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.992
C2	0.000	1.254	0.104
C3	0.000	-1.254	0.104
C4	-1.346	1.810	-0.332
C5	1.346	-1.810	-0.332
O6	1.068	1.763	-0.242
O7	-1.068	-1.763	-0.242
H8	-0.889	-0.023	1.612
H9	0.889	0.023	1.612
H10	-1.201	2.607	-1.054
H11	-1.960	1.022	-0.764
H12	-1.877	2.201	0.536
H13	1.201	-2.607	-1.054
H14	1.960	-1.022	-0.764
H15	1.877	-2.201	0.536

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5372	1.5372	2.6159	2.6159	2.4026	2.4026	1.0840	1.0840	3.5249	2.8234	2.9286	3.5249	2.8234	2.9286
C2	1.5372		2.5088	1.5201	3.3753	1.2326	3.2195	2.1673	2.1403	2.1474	2.1562	2.1463	4.2062	3.1270	3.9561
C3	1.5372	2.5088		3.3753	1.5201	3.2195	1.2326	2.1403	2.1673	4.2062	3.1270	3.9561	2.1474	2.1562	2.1463
C4	2.6159	1.5201	3.3753		4.5114	2.4165	3.5850	2.7108	3.4597	1.0847	1.0882	1.0904	5.1496	4.3749	5.2184
C5	2.6159	3.3753	1.5201	4.5114		3.5850	2.4165	3.4597	2.7108	5.1496	4.3749	5.2184	1.0847	1.0882	1.0904
O6	2.4026	1.2326	3.2195	2.4165	3.5850		4.1228	3.2339	2.5485	2.5537	3.1613	3.0778	4.4467	2.9707	4.1198
O7	2.4026	3.2195	1.2326	3.5850	2.4165	4.1228		2.5485	3.2339	4.4467	2.9707	4.1198	2.5537	3.1613	3.0778
H8	1.0840	2.1673	2.1403	2.7108	3.4597	3.2339	2.5485		1.7792	3.7576	2.8077	2.6609	4.2603	3.8421	3.6816
H9	1.0840	2.1403	2.1673	3.4597	2.7108	2.5485	3.2339	1.7792		4.2603	3.8421	3.6816	3.7576	2.8077	2.6609
H10	3.5249	2.1474	4.2062	1.0847	5.1496	2.5537	4.4467	3.7576	4.2603		1.7810	1.7745	5.7406	4.8217	5.9262
H11	2.8234	2.1562	3.1270	1.0882	4.3749	3.1613	2.9707	2.8077	3.8421	1.7810		1.7567	4.8217	4.4216	5.1774
H12	2.9286	2.1463	3.9561	1.0904	5.2184	3.0778	4.1198	2.6609	3.6816	1.7745	1.7567		5.9262	5.1774	5.7857
H13	3.5249	4.2062	2.1474	5.1496	1.0847	4.4467	2.5537	4.2603	3.7576	5.7406	4.8217	5.9262		1.7810	1.7745
H14	2.8234	3.1270	2.1562	4.3749	1.0882	2.9707	3.1613	3.8421	2.8077	4.8217	4.4216	5.1774	1.7810		1.7567
H15	2.9286	3.9561	2.1463	5.2184	1.0904	4.1198	3.0778	3.6816	2.6609	5.9262	5.1774	5.7857	1.7745	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.653	C1	C2	O6	119.915
C1	C3	C5	117.653	C1	C3	O7	119.915
C2	C1	C3	109.377	C2	C1	H8	110.348
C2	C1	H9	108.235	C2	C4	H10	109.936
C2	C4	H11	110.420	C2	C4	H12	109.514
C3	C1	H8	108.235	C3	C1	H9	110.348
C3	C5	H13	109.936	C3	C5	H14	110.420
C3	C5	H15	109.514	C4	C2	O6	122.426
C5	C3	O7	122.426	H8	C1	H9	110.296
H10	C4	H11	110.097	H10	C4	H12	109.348
H11	C4	H12	107.483	H13	C5	H14	110.097
H13	C5	H15	109.348	H14	C5	H15	107.483

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: HF/CEP-31G

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	-0.111
2	C	-0.042
3	C	-0.042
4	C	-0.299
5	C	-0.299
6	O	-0.205
7	O	-0.205
8	H	0.161
9	H	0.161
10	H	0.169
11	H	0.154
12	H	0.117
13	H	0.169
14	H	0.154
15	H	0.117

	x	y	z
x	8.714	0.493	0.000
y	0.493	7.819	0.000
z	0.000	0.000	6.172

<r²>	191.781
(<r²>)^1/2	13.848

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)