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	hartrees
Energy at 0K	-344.844063
Energy at 298.15K	-344.852629
HF Energy	-343.753174
Nuclear repulsion energy	295.289769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3062	6.40
2	A	3157	3020	6.76
3	A	3109	2974	3.98
4	A	3073	2940	0.07
5	A	1872	1791	16.94
6	A	1482	1417	11.00
7	A	1479	1415	11.61
8	A	1466	1402	6.48
9	A	1405	1344	8.30
10	A	1291	1235	21.00
11	A	1152	1102	1.06
12	A	1087	1040	0.18
13	A	958	916	1.01
14	A	810	775	0.19
15	A	633	606	1.47
16	A	494	473	7.45
17	A	321	307	0.58
18	A	182	174	0.01
19	A	149	143	0.84
20	A	58	56	6.33
21	B	3201	3062	7.16
22	B	3183	3045	6.65
23	B	3157	3020	1.58
24	B	3073	2940	5.87
25	B	1854	1774	248.06
26	B	1479	1415	1.22
27	B	1471	1407	19.61
28	B	1405	1344	84.85
29	B	1294	1238	121.45
30	B	1215	1162	77.33
31	B	1074	1027	1.55
32	B	1007	963	0.51
33	B	923	883	6.75
34	B	830	794	3.41
35	B	552	528	26.20
36	B	504	482	3.48
37	B	412	395	1.00
38	B	181	173	0.20
39	B	61	59	9.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.016
C2	0.000	1.237	0.105
C3	0.000	-1.237	0.105
C4	-1.367	1.747	-0.312
C5	1.367	-1.747	-0.312
O6	1.040	1.727	-0.281
O7	-1.040	-1.727	-0.281
H8	-0.907	-0.029	1.641
H9	0.907	0.029	1.641
H10	-1.264	2.513	-1.095
H11	-1.984	0.903	-0.669
H12	-1.879	2.180	0.567
H13	1.264	-2.513	-1.095
H14	1.984	-0.903	-0.669
H15	1.879	-2.180	0.567

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5367	1.5367	2.5857	2.5857	2.3973	2.3973	1.1018	1.1018	3.5174	2.7558	2.9127	3.5174	2.7558	2.9127
C2	1.5367		2.4741	1.5176	3.3086	1.2128	3.1645	2.1881	2.1546	2.1600	2.1559	2.1524	4.1353	3.0195	3.9267
C3	1.5367	2.4741		3.3086	1.5176	3.1645	1.2128	2.1546	2.1881	4.1353	3.0195	3.9267	2.1600	2.1559	2.1524
C4	2.5857	1.5176	3.3086		4.4366	2.4079	3.4889	2.6801	3.4551	1.1005	1.1045	1.1054	5.0678	4.2877	5.1700
C5	2.5857	3.3086	1.5176	4.4366		3.4889	2.4079	3.4551	2.6801	5.0678	4.2877	5.1700	1.1005	1.1045	1.1054
O6	2.3973	1.2128	3.1645	2.4079	3.4889		4.0316	3.2514	2.5679	2.5672	3.1588	3.0736	4.3230	2.8210	4.0844
O7	2.3973	3.1645	1.2128	3.4889	2.4079	4.0316		2.5679	3.2514	4.3230	2.8210	4.0844	2.5672	3.1588	3.0736
H8	1.1018	2.1881	2.1546	2.6801	3.4551	3.2514	2.5679		1.8148	3.7525	2.7145	2.6419	4.2860	3.8028	3.6796
H9	1.1018	2.1546	2.1881	3.4551	2.6801	2.5679	3.2514	1.8148		4.2860	3.8028	3.6796	3.7525	2.7145	2.6419
H10	3.5174	2.1600	4.1353	1.1005	5.0678	2.5672	4.3230	3.7525	4.2860		1.8146	1.8035	5.6260	4.7333	5.8875
H11	2.7558	2.1559	3.0195	1.1045	4.2877	3.1588	2.8210	2.7145	3.8028	1.8146		1.7799	4.7333	4.3607	5.0949
H12	2.9127	2.1524	3.9267	1.1054	5.1700	3.0736	4.0844	2.6419	3.6796	1.8035	1.7799		5.8875	5.0949	5.7556
H13	3.5174	4.1353	2.1600	5.0678	1.1005	4.3230	2.5672	4.2860	3.7525	5.6260	4.7333	5.8875		1.8146	1.8035
H14	2.7558	3.0195	2.1559	4.2877	1.1045	2.8210	3.1588	3.8028	2.7145	4.7333	4.3607	5.0949	1.8146		1.7799
H15	2.9127	3.9267	2.1524	5.1700	1.1054	4.0844	3.0736	3.6796	2.6419	5.8875	5.0949	5.7556	1.8035	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.683	C1	C2	O6	120.906
C1	C3	C5	115.683	C1	C3	O7	120.906
C2	C1	C3	107.219	C2	C1	H8	110.978
C2	C1	H9	108.363	C2	C4	H10	110.159
C2	C4	H11	109.610	C2	C4	H12	109.278
C3	C1	H8	108.363	C3	C1	H9	110.978
C3	C5	H13	110.159	C3	C5	H14	109.610
C3	C5	H15	109.278	C4	C2	O6	123.360
C5	C3	O7	123.360	H8	C1	H9	110.888
H10	C4	H11	110.761	H10	C4	H12	109.676
H11	C4	H12	107.300	H13	C5	H14	110.761
H13	C5	H15	109.676	H14	C5	H15	107.300

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CCD/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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All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)