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	hartrees
Energy at 0K	-345.762080
Energy at 298.15K	-345.770326
HF Energy	-345.762080
Nuclear repulsion energy	293.017802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3058	12.91
2	A	3007	2999	12.12
3	A	2994	2987	5.12
4	A	2957	2949	0.45
5	A	1724	1720	19.70
6	A	1455	1451	0.90
7	A	1451	1447	21.06
8	A	1438	1435	9.06
9	A	1357	1354	3.88
10	A	1232	1229	23.53
11	A	1114	1112	3.13
12	A	1049	1046	0.55
13	A	903	901	3.24
14	A	752	750	0.28
15	A	604	603	2.30
16	A	470	469	4.30
17	A	314	313	0.72
18	A	167	167	0.09
19	A	140	140	0.93
20	A	64	64	6.64
21	B	3065	3058	16.54
22	B	3056	3048	11.40
23	B	3007	2999	1.67
24	B	2956	2949	7.29
25	B	1695	1691	306.57
26	B	1451	1447	0.90
27	B	1448	1445	33.20
28	B	1357	1354	82.47
29	B	1213	1210	65.21
30	B	1136	1133	232.03
31	B	1031	1028	24.49
32	B	977	975	1.64
33	B	850	847	55.78
34	B	756	754	23.39
35	B	532	530	25.72
36	B	483	482	0.69
37	B	402	401	1.00
38	B	168	167	0.45
39	B	42	42	8.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.009
C2	0.000	1.257	0.100
C3	0.000	-1.257	0.100
C4	-1.372	1.793	-0.289
C5	1.372	-1.793	-0.289
O6	1.047	1.739	-0.302
O7	-1.047	-1.739	-0.302
H8	-0.902	-0.034	1.633
H9	0.902	0.034	1.633
H10	-1.273	2.566	-1.059
H11	-2.015	0.974	-0.645
H12	-1.871	2.224	0.595
H13	1.273	-2.566	-1.059
H14	2.015	-0.974	-0.645
H15	1.871	-2.224	0.595

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5513	1.5513	2.6039	2.6039	2.4166	2.4166	1.0976	1.0976	3.5328	2.7832	2.9355	3.5328	2.7832	2.9355
C2	1.5513		2.5139	1.5231	3.3669	1.2208	3.1994	2.1981	2.1590	2.1626	2.1671	2.1634	4.1926	3.0975	3.9827
C3	1.5513	2.5139		3.3669	1.5231	3.1994	1.2208	2.1590	2.1981	4.1926	3.0975	3.9827	2.1626	2.1671	2.1634
C4	2.6039	1.5231	3.3669		4.5155	2.4194	3.5477	2.6930	3.4580	1.0959	1.1011	1.1023	5.1566	4.3885	5.2376
C5	2.6039	3.3669	1.5231	4.5155		3.5477	2.4194	3.4580	2.6930	5.1566	4.3885	5.2376	1.0959	1.1011	1.1023
O6	2.4166	1.2208	3.1994	2.4194	3.5477		4.0606	3.2694	2.5836	2.5765	3.1752	3.0909	4.3773	2.9017	4.1462
O7	2.4166	3.1994	1.2208	3.5477	2.4194	4.0606		2.5836	3.2694	4.3773	2.9017	4.1462	2.5765	3.1752	3.0909
H8	1.0976	2.1981	2.1590	2.6930	3.4580	3.2694	2.5836		1.8052	3.7612	2.7290	2.6673	4.2884	3.8192	3.6827
H9	1.0976	2.1590	2.1981	3.4580	2.6930	2.5836	3.2694	1.8052		4.2884	3.8192	3.6827	3.7612	2.7290	2.6673
H10	3.5328	2.1626	4.1926	1.0959	5.1566	2.5765	4.3773	3.7612	4.2884		1.8045	1.7921	5.7285	4.8493	5.9634
H11	2.7832	2.1671	3.0975	1.1011	4.3885	3.1752	2.9017	2.7290	3.8192	1.8045		1.7665	4.8493	4.4769	5.1835
H12	2.9355	2.1634	3.9827	1.1023	5.2376	3.0909	4.1462	2.6673	3.6827	1.7921	1.7665		5.9634	5.1835	5.8123
H13	3.5328	4.1926	2.1626	5.1566	1.0959	4.3773	2.5765	4.2884	3.7612	5.7285	4.8493	5.9634		1.8045	1.7921
H14	2.7832	3.0975	2.1671	4.3885	1.1011	2.9017	3.1752	3.8192	2.7290	4.8493	4.4769	5.1835	1.8045		1.7665
H15	2.9355	3.9827	2.1634	5.2376	1.1023	4.1462	3.0909	3.6827	2.6673	5.9634	5.1835	5.8123	1.7921	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.762	C1	C2	O6	120.868
C1	C3	C5	115.762	C1	C3	O7	120.868
C2	C1	C3	108.250	C2	C1	H8	111.008
C2	C1	H9	107.960	C2	C4	H10	110.255
C2	C4	H11	110.309	C2	C4	H12	109.946
C3	C1	H8	107.960	C3	C1	H9	111.008
C3	C5	H13	110.255	C3	C5	H14	110.309
C3	C5	H15	109.946	C4	C2	O6	123.325
C5	C3	O7	123.325	H8	C1	H9	110.643
H10	C4	H11	110.443	H10	C4	H12	109.223
H11	C4	H12	106.592	H13	C5	H14	110.443
H13	C5	H15	109.223	H14	C5	H15	106.592

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	-0.532
2	C	0.281
3	C	0.281
4	C	-0.657
5	C	-0.657
6	O	-0.260
7	O	-0.260
8	H	0.225
9	H	0.225
10	H	0.224
11	H	0.231
12	H	0.220
13	H	0.224
14	H	0.231
15	H	0.220

	x	y	z
x	10.075	-0.659	0.000
y	-0.659	10.738	0.000
z	0.000	0.000	7.596

<r²>	236.205
(<r²>)^1/2	15.369

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)