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	hartrees
Energy at 0K	-345.396394
Energy at 298.15K	-345.404726
HF Energy	-345.396394
Nuclear repulsion energy	294.917356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3087	5.56
2	A	3044	3026	2.59
3	A	3010	2993	2.34
4	A	2969	2952	0.07
5	A	1756	1746	19.28
6	A	1396	1388	6.78
7	A	1390	1382	16.62
8	A	1377	1369	8.77
9	A	1313	1305	9.11
10	A	1221	1214	21.33
11	A	1088	1081	1.13
12	A	1023	1017	0.78
13	A	901	896	1.04
14	A	771	767	0.36
15	A	604	600	2.43
16	A	472	469	4.02
17	A	317	315	0.86
18	A	188	187	0.35
19	A	139	138	0.48
20	A	70	70	6.08
21	B	3104	3086	5.12
22	B	3091	3073	5.10
23	B	3044	3026	0.05
24	B	2969	2952	4.53
25	B	1729	1719	303.91
26	B	1390	1382	1.62
27	B	1384	1376	22.83
28	B	1310	1302	109.10
29	B	1172	1165	149.62
30	B	1141	1135	158.19
31	B	1013	1008	8.76
32	B	946	941	1.04
33	B	860	855	28.45
34	B	792	787	14.95
35	B	528	525	26.80
36	B	484	482	0.76
37	B	404	402	0.99
38	B	188	187	0.95
39	B	44	44	8.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.026
C2	0.000	1.235	0.107
C3	0.000	-1.235	0.107
C4	-1.367	1.737	-0.301
C5	1.367	-1.737	-0.301
O6	1.049	1.716	-0.301
O7	-1.049	-1.716	-0.301
H8	-0.914	-0.033	1.648
H9	0.914	0.033	1.648
H10	-1.279	2.504	-1.091
H11	-1.986	0.881	-0.643
H12	-1.887	2.167	0.582
H13	1.279	-2.504	-1.091
H14	1.986	-0.881	-0.643
H15	1.887	-2.167	0.582

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5397	1.5397	2.5778	2.5778	2.4101	2.4101	1.1058	1.1058	3.5194	2.7400	2.9072	3.5194	2.7400	2.9072
C2	1.5397		2.4707	1.5121	3.2968	1.2243	3.1592	2.1952	2.1575	2.1634	2.1527	2.1569	4.1295	2.9979	3.9191
C3	1.5397	2.4707		3.2968	1.5121	3.1592	1.2243	2.1575	2.1952	4.1295	2.9979	3.9191	2.1634	2.1527	2.1569
C4	2.5778	1.5121	3.2968		4.4205	2.4163	3.4678	2.6714	3.4499	1.1045	1.1106	1.1106	5.0607	4.2680	5.1578
C5	2.5778	3.2968	1.5121	4.4205		3.4678	2.4163	3.4499	2.6714	5.0607	4.2680	5.1578	1.1045	1.1106	1.1106
O6	2.4101	1.2243	3.1592	2.4163	3.4678		4.0233	3.2732	2.5792	2.5817	3.1670	3.0986	4.2996	2.7824	4.0695
O7	2.4101	3.1592	1.2243	3.4678	2.4163	4.0233		2.5792	3.2732	4.2996	2.7824	4.0695	2.5817	3.1670	3.0986
H8	1.1058	2.1952	2.1575	2.6714	3.4499	3.2732	2.5792		1.8283	3.7511	2.6901	2.6314	4.2912	3.7919	3.6784
H9	1.1058	2.1575	2.1952	3.4499	2.6714	2.5792	3.2732	1.8283		4.2912	3.7919	3.6784	3.7511	2.6901	2.6314
H10	3.5194	2.1634	4.1295	1.1045	5.0607	2.5817	4.2996	3.7511	4.2912		1.8259	1.8108	5.6235	4.7247	5.8852
H11	2.7400	2.1527	2.9979	1.1106	4.2680	3.1670	2.7824	2.6901	3.7919	1.8259		1.7786	4.7247	4.3462	5.0784
H12	2.9072	2.1569	3.9191	1.1106	5.1578	3.0986	4.0695	2.6314	3.6784	1.8108	1.7786		5.8852	5.0784	5.7461
H13	3.5194	4.1295	2.1634	5.0607	1.1045	4.2996	2.5817	4.2912	3.7511	5.6235	4.7247	5.8852		1.8259	1.8108
H14	2.7400	2.9979	2.1527	4.2680	1.1106	2.7824	3.1670	3.7919	2.6901	4.7247	4.3462	5.0784	1.8259		1.7786
H15	2.9072	3.9191	2.1569	5.1578	1.1106	4.0695	3.0986	3.6784	2.6314	5.8852	5.0784	5.7461	1.8108	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.278	C1	C2	O6	120.952
C1	C3	C5	115.278	C1	C3	O7	120.952
C2	C1	C3	106.709	C2	C1	H8	111.094
C2	C1	H9	108.167	C2	C4	H10	110.571
C2	C4	H11	109.379	C2	C4	H12	109.700
C3	C1	H8	108.167	C3	C1	H9	111.094
C3	C5	H13	110.571	C3	C5	H14	109.379
C3	C5	H15	109.700	C4	C2	O6	123.677
C5	C3	O7	123.677	H8	C1	H9	111.517
H10	C4	H11	111.035	H10	C4	H12	109.661
H11	C4	H12	106.405	H13	C5	H14	111.035
H13	C5	H15	109.661	H14	C5	H15	106.405

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.006
2	C	-0.014
3	C	-0.014
4	C	-0.031
5	C	-0.031
6	O	-0.175
7	O	-0.175
8	H	0.036
9	H	0.036
10	H	0.050
11	H	0.068
12	H	0.063
13	H	0.050
14	H	0.068
15	H	0.063

	x	y	z
x	9.900	-0.711	0.000
y	-0.711	10.420	0.000
z	0.000	0.000	7.449

<r²>	230.161
(<r²>)^1/2	15.171

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)