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	hartrees
Energy at 0K	-345.319145
Energy at 298.15K	-345.327672
HF Energy	-345.319145
Nuclear repulsion energy	295.485190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3066	6.01
2	A	3143	3006	3.73
3	A	3112	2977	1.65
4	A	3066	2933	0.36
5	A	1767	1691	12.82
6	A	1517	1451	13.67
7	A	1514	1449	19.31
8	A	1500	1435	16.30
9	A	1441	1378	6.30
10	A	1315	1258	31.59
11	A	1177	1126	1.87
12	A	1112	1063	2.01
13	A	987	944	0.18
14	A	814	778	0.01
15	A	643	615	1.63
16	A	491	470	6.71
17	A	334	319	1.02
18	A	176	168	0.22
19	A	147	141	1.13
20	A	59	56	9.41
21	B	3205	3066	6.07
22	B	3189	3051	4.06
23	B	3142	3006	0.35
24	B	3066	2933	1.89
25	B	1742	1666	249.22
26	B	1515	1449	3.91
27	B	1508	1443	36.55
28	B	1441	1378	116.05
29	B	1298	1242	81.15
30	B	1242	1188	242.94
31	B	1088	1040	9.54
32	B	1039	994	0.87
33	B	935	894	13.80
34	B	837	801	7.08
35	B	549	526	28.21
36	B	511	489	1.44
37	B	419	401	1.54
38	B	174	167	0.89
39	B	36	35	12.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.006
C2	0.000	1.234	0.109
C3	0.000	-1.234	0.109
C4	-1.345	1.741	-0.315
C5	1.345	-1.741	-0.315
O6	1.065	1.733	-0.273
O7	-1.065	-1.733	-0.273
H8	-0.898	-0.022	1.627
H9	0.898	0.022	1.627
H10	-1.237	2.503	-1.087
H11	-1.959	0.910	-0.683
H12	-1.873	2.171	0.545
H13	1.237	-2.503	-1.087
H14	1.959	-0.910	-0.683
H15	1.873	-2.171	0.545

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5253	1.5253	2.5659	2.5659	2.4030	2.4030	1.0926	1.0926	3.4895	2.7422	2.9042	3.4895	2.7422	2.9042
C2	1.5253		2.4679	1.4986	3.2921	1.2371	3.1757	2.1655	2.1403	2.1383	2.1381	2.1394	4.1143	3.0107	3.9105
C3	1.5253	2.4679		3.2921	1.4986	3.1757	1.2371	2.1403	2.1655	4.1143	3.0107	3.9105	2.1383	2.1381	2.1394
C4	2.5659	1.4986	3.2921		4.3997	2.4107	3.4854	2.6608	3.4292	1.0906	1.0966	1.0971	5.0273	4.2522	5.1379
C5	2.5659	3.2921	1.4986	4.3997		3.4854	2.4107	3.4292	2.6608	5.0273	4.2522	5.1379	1.0906	1.0966	1.0971
O6	2.4030	1.2371	3.1757	2.4107	3.4854		4.0688	3.2478	2.5628	2.5606	3.1612	3.0816	4.3172	2.8204	4.0698
O7	2.4030	3.1757	1.2371	3.4854	2.4107	4.0688		2.5628	3.2478	4.3172	2.8204	4.0698	2.5606	3.1612	3.0816
H8	1.0926	2.1655	2.1403	2.6608	3.4292	3.2478	2.5628		1.7971	3.7230	2.7081	2.6326	4.2527	3.7807	3.6703
H9	1.0926	2.1403	2.1655	3.4292	2.6608	2.5628	3.2478	1.7971		4.2527	3.7807	3.6703	3.7230	2.7081	2.6326
H10	3.4895	2.1383	4.1143	1.0906	5.0273	2.5606	4.3172	3.7230	4.2527		1.7951	1.7832	5.5841	4.6936	5.8467
H11	2.7422	2.1381	3.0107	1.0966	4.2522	3.1612	2.8204	2.7081	3.7807	1.7951		1.7621	4.6936	4.3207	5.0685
H12	2.9042	2.1394	3.9105	1.0971	5.1379	3.0816	4.0698	2.6326	3.6703	1.7832	1.7621		5.8467	5.0685	5.7347
H13	3.4895	4.1143	2.1383	5.0273	1.0906	4.3172	2.5606	4.2527	3.7230	5.5841	4.6936	5.8467		1.7951	1.7832
H14	2.7422	3.0107	2.1381	4.2522	1.0966	2.8204	3.1612	3.7807	2.7081	4.6936	4.3207	5.0685	1.7951		1.7621
H15	2.9042	3.9105	2.1394	5.1379	1.0971	4.0698	3.0816	3.6703	2.6326	5.8467	5.0685	5.7347	1.7832	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.102	C1	C2	O6	120.536
C1	C3	C5	116.102	C1	C3	O7	120.536
C2	C1	C3	107.996	C2	C1	H8	110.530
C2	C1	H9	108.552	C2	C4	H10	110.362
C2	C4	H11	109.976	C2	C4	H12	110.052
C3	C1	H8	108.552	C3	C1	H9	110.530
C3	C5	H13	110.362	C3	C5	H14	109.976
C3	C5	H15	110.052	C4	C2	O6	123.300
C5	C3	O7	123.300	H8	C1	H9	110.648
H10	C4	H11	110.310	H10	C4	H12	109.196
H11	C4	H12	106.881	H13	C5	H14	110.310
H13	C5	H15	109.196	H14	C5	H15	106.881

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: HSEh1PBE/6-31G

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	-0.448
2	C	0.361
3	C	0.361
4	C	-0.558
5	C	-0.558
6	O	-0.410
7	O	-0.410
8	H	0.209
9	H	0.209
10	H	0.206
11	H	0.217
12	H	0.199
13	H	0.206
14	H	0.217
15	H	0.199

	x	y	z
x	9.032	0.033	0.000
y	0.033	8.825	0.000
z	0.000	0.000	6.537

<r²>	230.445
(<r²>)^1/2	15.180

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)