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	hartrees
Energy at 0K	-345.281549
Energy at 298.15K	-345.289894
HF Energy	-345.281549
Nuclear repulsion energy	292.895996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3077	7.61
2	A	3051	3009	4.55
3	A	3029	2987	2.09
4	A	2981	2939	0.24
5	A	1681	1658	10.47
6	A	1471	1451	6.36
7	A	1468	1448	20.84
8	A	1453	1433	14.98
9	A	1384	1365	4.88
10	A	1260	1243	30.98
11	A	1131	1115	2.18
12	A	1066	1051	1.84
13	A	944	931	0.56
14	A	778	767	0.04
15	A	616	608	2.13
16	A	470	464	4.44
17	A	325	321	1.02
18	A	177	174	0.41
19	A	141	139	0.81
20	A	65	64	8.21
21	B	3120	3077	7.50
22	B	3106	3063	5.34
23	B	3051	3009	0.21
24	B	2980	2939	3.14
25	B	1655	1632	225.77
26	B	1468	1448	4.64
27	B	1463	1443	36.47
28	B	1384	1365	108.95
29	B	1236	1219	44.32
30	B	1178	1162	301.67
31	B	1043	1028	22.73
32	B	999	985	2.06
33	B	889	877	32.17
34	B	799	788	15.01
35	B	529	521	27.15
36	B	491	484	0.95
37	B	408	403	1.29
38	B	176	173	1.21
39	B	32	31	10.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.016
C2	0.000	1.246	0.111
C3	0.000	-1.246	0.111
C4	-1.361	1.746	-0.313
C5	1.361	-1.746	-0.313
O6	1.075	1.751	-0.282
O7	-1.075	-1.751	-0.282
H8	-0.906	-0.021	1.641
H9	0.906	0.021	1.641
H10	-1.263	2.509	-1.098
H11	-1.976	0.900	-0.671
H12	-1.894	2.182	0.553
H13	1.263	-2.509	-1.098
H14	1.976	-0.900	-0.671
H15	1.894	-2.182	0.553

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5400	1.5400	2.5820	2.5820	2.4302	2.4302	1.1009	1.1009	3.5153	2.7498	2.9258	3.5153	2.7498	2.9258
C2	1.5400		2.4919	1.5105	3.3143	1.2507	3.2081	2.1835	2.1590	2.1565	2.1532	2.1579	4.1416	3.0202	3.9409
C3	1.5400	2.4919		3.3143	1.5105	3.2081	1.2507	2.1590	2.1835	4.1416	3.0202	3.9409	2.1565	2.1532	2.1579
C4	2.5820	1.5105	3.3143		4.4276	2.4355	3.5092	2.6734	3.4541	1.0990	1.1058	1.1060	5.0598	4.2738	5.1739
C5	2.5820	3.3143	1.5105	4.4276		3.5092	2.4355	3.4541	2.6734	5.0598	4.2738	5.1739	1.0990	1.1058	1.1060
O6	2.4302	1.2507	3.2081	2.4355	3.5092		4.1091	3.2806	2.5918	2.5888	3.1909	3.1132	4.3413	2.8272	4.1032
O7	2.4302	3.2081	1.2507	3.5092	2.4355	4.1091		2.5918	3.2806	4.3413	2.8272	4.1032	2.5888	3.1909	3.1132
H8	1.1009	2.1835	2.1590	2.6734	3.4541	3.2806	2.5918		1.8131	3.7456	2.7090	2.6480	4.2886	3.7980	3.7000
H9	1.1009	2.1590	2.1835	3.4541	2.6734	2.5918	3.2806	1.8131		4.2886	3.7980	3.7000	3.7456	2.7090	2.6480
H10	3.5153	2.1565	4.1416	1.0990	5.0598	2.5888	4.3413	3.7456	4.2886		1.8108	1.7977	5.6167	4.7211	5.8895
H11	2.7498	2.1532	3.0202	1.1058	4.2738	3.1909	2.8272	2.7090	3.7980	1.8108		1.7744	4.7211	4.3427	5.0961
H12	2.9258	2.1579	3.9409	1.1060	5.1739	3.1132	4.1032	2.6480	3.7000	1.7977	1.7744		5.8895	5.0961	5.7778
H13	3.5153	4.1416	2.1565	5.0598	1.0990	4.3413	2.5888	4.2886	3.7456	5.6167	4.7211	5.8895		1.8108	1.7977
H14	2.7498	3.0202	2.1532	4.2738	1.1058	2.8272	3.1909	3.7980	2.7090	4.7211	4.3427	5.0961	1.8108		1.7744
H15	2.9258	3.9409	2.1579	5.1739	1.1060	4.1032	3.1132	3.7000	2.6480	5.8895	5.0961	5.7778	1.7977	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.646	C1	C2	O6	120.762
C1	C3	C5	115.646	C1	C3	O7	120.762
C2	C1	C3	108.013	C2	C1	H8	110.437
C2	C1	H9	108.528	C2	C4	H10	110.466
C2	C4	H11	109.802	C2	C4	H12	110.165
C3	C1	H8	108.528	C3	C1	H9	110.437
C3	C5	H13	110.466	C3	C5	H14	109.802
C3	C5	H15	110.165	C4	C2	O6	123.510
C5	C3	O7	123.510	H8	C1	H9	110.857
H10	C4	H11	110.422	H10	C4	H12	109.227
H11	C4	H12	106.686	H13	C5	H14	110.422
H13	C5	H15	109.227	H14	C5	H15	106.686

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBEPBE/6-31G

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	-0.403
2	C	0.327
3	C	0.327
4	C	-0.521
5	C	-0.521
6	O	-0.371
7	O	-0.371
8	H	0.187
9	H	0.187
10	H	0.190
11	H	0.203
12	H	0.187
13	H	0.190
14	H	0.203
15	H	0.187

	x	y	z
x	9.436	-0.162	0.000
y	-0.162	9.945	0.000
z	0.000	0.000	6.775

<r²>	233.650
(<r²>)^1/2	15.286

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)