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	hartrees
Energy at 0K	-345.459839
Energy at 298.15K	-345.468130
HF Energy	-345.459839
Nuclear repulsion energy	295.098270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	3058	10.20
2	A	3031	2999	6.74
3	A	3010	2978	3.48
4	A	2970	2939	0.15
5	A	1753	1735	19.61
6	A	1441	1426	1.77
7	A	1435	1420	24.60
8	A	1421	1407	10.70
9	A	1344	1330	7.59
10	A	1238	1225	23.30
11	A	1111	1099	2.28
12	A	1041	1030	0.69
13	A	908	899	1.54
14	A	769	761	0.30
15	A	606	600	2.44
16	A	474	469	4.17
17	A	314	311	0.80
18	A	172	171	0.18
19	A	139	137	0.74
20	A	69	68	6.70
21	B	3090	3058	10.95
22	B	3080	3048	8.13
23	B	3031	2999	0.65
24	B	2969	2939	4.85
25	B	1723	1705	319.21
26	B	1435	1420	0.97
27	B	1434	1419	33.69
28	B	1343	1329	110.40
29	B	1197	1184	112.94
30	B	1147	1135	210.87
31	B	1025	1014	15.30
32	B	965	955	1.82
33	B	860	851	38.04
34	B	784	776	18.45
35	B	532	526	26.35
36	B	485	480	0.74
37	B	401	397	1.04
38	B	173	171	0.69
39	B	45	45	9.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.016
C2	0.000	1.239	0.103
C3	0.000	-1.239	0.103
C4	-1.366	1.751	-0.295
C5	1.366	-1.751	-0.295
O6	1.045	1.721	-0.300
O7	-1.045	-1.721	-0.300
H8	-0.905	-0.033	1.639
H9	0.905	0.033	1.639
H10	-1.276	2.513	-1.079
H11	-1.997	0.915	-0.638
H12	-1.874	2.187	0.582
H13	1.276	-2.513	-1.079
H14	1.997	-0.915	-0.638
H15	1.874	-2.187	0.582

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5394	1.5394	2.5789	2.5789	2.4055	2.4055	1.0990	1.0990	3.5120	2.7498	2.9128	3.5120	2.7498	2.9128
C2	1.5394		2.4785	1.5118	3.3114	1.2190	3.1648	2.1904	2.1522	2.1560	2.1547	2.1541	4.1360	3.0292	3.9344
C3	1.5394	2.4785		3.3114	1.5118	3.1648	1.2190	2.1522	2.1904	4.1360	3.0292	3.9344	2.1560	2.1547	2.1541
C4	2.5789	1.5118	3.3114		4.4413	2.4106	3.4866	2.6716	3.4419	1.0970	1.1027	1.1031	5.0771	4.3047	5.1743
C5	2.5789	3.3114	1.5118	4.4413		3.4866	2.4106	3.4419	2.6716	5.0771	4.3047	5.1743	1.0970	1.1027	1.1031
O6	2.4055	1.2190	3.1648	2.4106	3.4866		4.0262	3.2619	2.5745	2.5730	3.1648	3.0849	4.3112	2.8224	4.0908
O7	2.4055	3.1648	1.2190	3.4866	2.4106	4.0262		2.5745	3.2619	4.3112	2.8224	4.0908	2.5730	3.1648	3.0849
H8	1.0990	2.1904	2.1522	2.6716	3.4419	3.2619	2.5745		1.8111	3.7430	2.6975	2.6434	4.2770	3.7925	3.6715
H9	1.0990	2.1522	2.1904	3.4419	2.6716	2.5745	3.2619	1.8111		4.2770	3.7925	3.6715	3.7430	2.6975	2.6434
H10	3.5120	2.1560	4.1360	1.0970	5.0771	2.5730	4.3112	3.7430	4.2770		1.8082	1.7948	5.6373	4.7599	5.8968
H11	2.7498	2.1547	3.0292	1.1027	4.3047	3.1648	2.8224	2.6975	3.7925	1.8082		1.7666	4.7599	4.3929	5.1082
H12	2.9128	2.1541	3.9344	1.1031	5.1743	3.0849	4.0908	2.6434	3.6715	1.7948	1.7666		5.8968	5.1082	5.7604
H13	3.5120	4.1360	2.1560	5.0771	1.0970	4.3112	2.5730	4.2770	3.7430	5.6373	4.7599	5.8968		1.8082	1.7948
H14	2.7498	3.0292	2.1547	4.3047	1.1027	2.8224	3.1648	3.7925	2.6975	4.7599	4.3929	5.1082	1.8082		1.7666
H15	2.9128	3.9344	2.1541	5.1743	1.1031	4.0908	3.0849	3.6715	2.6434	5.8968	5.1082	5.7604	1.7948	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.387	C1	C2	O6	120.952
C1	C3	C5	115.387	C1	C3	O7	120.952
C2	C1	C3	107.222	C2	C1	H8	111.140
C2	C1	H9	108.160	C2	C4	H10	110.461
C2	C4	H11	110.016	C2	C4	H12	109.946
C3	C1	H8	108.160	C3	C1	H9	111.140
C3	C5	H13	110.461	C3	C5	H14	110.016
C3	C5	H15	109.946	C4	C2	O6	123.595
C5	C3	O7	123.595	H8	C1	H9	110.971
H10	C4	H11	110.581	H10	C4	H12	109.329
H11	C4	H12	106.426	H13	C5	H14	110.581
H13	C5	H15	109.329	H14	C5	H15	106.426

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBEPBE/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	-0.595
2	C	0.286
3	C	0.286
4	C	-0.714
5	C	-0.714
6	O	-0.259
7	O	-0.259
8	H	0.247
9	H	0.247
10	H	0.243
11	H	0.252
12	H	0.241
13	H	0.243
14	H	0.252
15	H	0.241

	x	y	z
x	10.044	-0.633	0.000
y	-0.633	10.641	0.000
z	0.000	0.000	7.573

<r²>	231.318
(<r²>)^1/2	15.209

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)