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	hartrees
Energy at 0K	-345.665970
Energy at 298.15K	-345.674528
HF Energy	-345.665970
Nuclear repulsion energy	298.710727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3042	4.43
2	A	3139	2989	2.08
3	A	3108	2960	1.23
4	A	3062	2916	0.27
5	A	1885	1796	22.70
6	A	1477	1406	15.63
7	A	1474	1404	4.69
8	A	1458	1389	9.36
9	A	1388	1322	9.94
10	A	1277	1217	24.25
11	A	1141	1086	0.89
12	A	1082	1031	0.49
13	A	943	898	0.80
14	A	807	769	0.22
15	A	631	601	1.15
16	A	496	473	7.54
17	A	322	307	0.85
18	A	194	185	0.10
19	A	143	136	0.59
20	A	68	65	6.78
21	B	3194	3042	3.51
22	B	3186	3035	3.72
23	B	3138	2989	0.08
24	B	3062	2916	1.46
25	B	1861	1772	319.42
26	B	1474	1404	1.33
27	B	1469	1399	20.58
28	B	1386	1320	100.63
29	B	1254	1194	141.14
30	B	1196	1139	114.25
31	B	1065	1014	2.59
32	B	998	951	0.88
33	B	904	861	13.31
34	B	816	777	8.02
35	B	550	524	25.98
36	B	503	479	2.04
37	B	416	397	1.58
38	B	195	186	0.41
39	B	51	49	11.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.040
C2	0.000	1.213	0.109
C3	0.000	-1.213	0.109
C4	-1.362	1.701	-0.313
C5	1.362	-1.701	-0.313
O6	1.032	1.680	-0.294
O7	-1.032	-1.680	-0.294
H8	-0.903	-0.030	1.652
H9	0.903	0.030	1.652
H10	-1.268	2.439	-1.108
H11	-1.963	0.846	-0.637
H12	-1.871	2.144	0.549
H13	1.268	-2.439	-1.108
H14	1.963	-0.846	-0.637
H15	1.871	-2.144	0.549

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5289	1.5289	2.5649	2.5649	2.3804	2.3804	1.0906	1.0906	3.4889	2.7173	2.8876	3.4889	2.7173	2.8876
C2	1.5289		2.4253	1.5069	3.2439	1.2026	3.0973	2.1768	2.1432	2.1433	2.1318	2.1357	4.0526	2.9410	3.8679
C3	1.5289	2.4253		3.2439	1.5069	3.0973	1.2026	2.1432	2.1768	4.0526	2.9410	3.8679	2.1433	2.1318	2.1357
C4	2.5649	1.5069	3.2439		4.3582	2.3944	3.3969	2.6583	3.4320	1.0888	1.0945	1.0944	4.9690	4.2011	5.0969
C5	2.5649	3.2439	1.5069	4.3582		3.3969	2.3944	3.4320	2.6583	4.9690	4.2011	5.0969	1.0888	1.0945	1.0944
O6	2.3804	1.2026	3.0973	2.3944	3.3969		3.9431	3.2329	2.5540	2.5561	3.1282	3.0586	4.2048	2.7136	4.0042
O7	2.3804	3.0973	1.2026	3.3969	2.3944	3.9431		2.5540	3.2329	4.2048	2.7136	4.0042	2.5561	3.1282	3.0586
H8	1.0906	2.1768	2.1432	2.6583	3.4320	3.2329	2.5540		1.8061	3.7210	2.6705	2.6230	4.2582	3.7573	3.6575
H9	1.0906	2.1432	2.1768	3.4320	2.6583	2.5540	3.2329	1.8061		4.2582	3.7573	3.6575	3.7210	2.6705	2.6230
H10	3.4889	2.1433	4.0526	1.0888	4.9690	2.5561	4.2048	3.7210	4.2582		1.8002	1.7876	5.4980	4.6321	5.7969
H11	2.7173	2.1318	2.9410	1.0945	4.2011	3.1282	2.7136	2.6705	3.7573	1.8002		1.7606	4.6321	4.2754	5.0048
H12	2.8876	2.1357	3.8679	1.0944	5.0969	3.0586	4.0042	2.6230	3.6575	1.7876	1.7606		5.7969	5.0048	5.6911
H13	3.4889	4.0526	2.1433	4.9690	1.0888	4.2048	2.5561	4.2582	3.7210	5.4980	4.6321	5.7969		1.8002	1.7876
H14	2.7173	2.9410	2.1318	4.2011	1.0945	2.7136	3.1282	3.7573	2.6705	4.6321	4.2754	5.0048	1.8002		1.7606
H15	2.8876	3.8679	2.1357	5.0969	1.0944	4.0042	3.0586	3.6575	2.6230	5.7969	5.0048	5.6911	1.7876	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.316	C1	C2	O6	120.792
C1	C3	C5	115.316	C1	C3	O7	120.792
C2	C1	C3	104.955	C2	C1	H8	111.301
C2	C1	H9	108.644	C2	C4	H10	110.283
C2	C4	H11	109.037	C2	C4	H12	109.345
C3	C1	H8	108.644	C3	C1	H9	111.301
C3	C5	H13	110.283	C3	C5	H14	109.037
C3	C5	H15	109.345	C4	C2	O6	123.793
C5	C3	O7	123.793	H8	C1	H9	111.797
H10	C4	H11	111.084	H10	C4	H12	109.929
H11	C4	H12	107.093	H13	C5	H14	111.084
H13	C5	H15	109.929	H14	C5	H15	107.093

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.414
2	C	0.389
3	C	0.389
4	C	-0.509
5	C	-0.509
6	O	-0.324
7	O	-0.324
8	H	0.150
9	H	0.150
10	H	0.162
11	H	0.179
12	H	0.160
13	H	0.162
14	H	0.179
15	H	0.160

	x	y	z
x	9.191	-0.353	0.000
y	-0.353	9.155	0.000
z	0.000	0.000	7.221

<r²>	223.990
(<r²>)^1/2	14.966

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)