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	hartrees
Energy at 0K	-345.728942
Energy at 298.15K	-345.737459
HF Energy	-345.728942
Nuclear repulsion energy	298.204307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3191	5.70
2	A	3134	3134	3.26
3	A	3114	3114	1.50
4	A	3066	3066	0.36
5	A	1874	1874	25.26
6	A	1497	1497	1.72
7	A	1492	1492	26.75
8	A	1480	1480	10.09
9	A	1406	1406	11.13
10	A	1293	1293	23.98
11	A	1160	1160	2.16
12	A	1091	1091	0.61
13	A	951	951	0.96
14	A	809	809	0.16
15	A	631	631	1.77
16	A	500	500	7.63
17	A	322	322	0.82
18	A	187	187	0.13
19	A	138	138	1.07
20	A	66	66	7.25
21	B	3191	3191	4.38
22	B	3187	3187	4.71
23	B	3134	3134	0.47
24	B	3066	3066	1.82
25	B	1849	1849	360.74
26	B	1492	1492	8.68
27	B	1490	1490	24.46
28	B	1405	1405	109.79
29	B	1278	1278	143.08
30	B	1206	1206	129.34
31	B	1072	1072	3.47
32	B	1010	1010	0.79
33	B	910	910	14.49
34	B	818	818	7.55
35	B	556	556	27.39
36	B	503	503	1.31
37	B	419	419	1.62
38	B	188	188	0.58
39	B	35	35	11.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.032
C2	0.000	1.218	0.108
C3	0.000	-1.218	0.108
C4	-1.358	1.718	-0.312
C5	1.358	-1.718	-0.312
O6	1.034	1.688	-0.289
O7	-1.034	-1.688	-0.289
H8	-0.900	-0.031	1.646
H9	0.900	0.031	1.646
H10	-1.256	2.457	-1.104
H11	-1.975	0.878	-0.642
H12	-1.862	2.169	0.547
H13	1.256	-2.457	-1.104
H14	1.975	-0.878	-0.642
H15	1.862	-2.169	0.547

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5291	1.5291	2.5698	2.5698	2.3800	2.3800	1.0900	1.0900	3.4901	2.7344	2.8992	3.4901	2.7344	2.8992
C2	1.5291		2.4360	1.5068	3.2621	1.2030	3.1099	2.1766	2.1416	2.1408	2.1399	2.1365	4.0687	2.9764	3.8897
C3	1.5291	2.4360		3.2621	1.5068	3.1099	1.2030	2.1416	2.1766	4.0687	2.9764	3.8897	2.1408	2.1399	2.1365
C4	2.5698	1.5068	3.2621		4.3801	2.3921	3.4217	2.6655	3.4324	1.0880	1.0932	1.0936	4.9896	4.2381	5.1201
C5	2.5698	3.2621	1.5068	4.3801		3.4217	2.3921	3.4324	2.6655	4.9896	4.2381	5.1201	1.0880	1.0932	1.0936
O6	2.3800	1.2030	3.1099	2.3921	3.4217		3.9588	3.2313	2.5516	2.5496	3.1359	3.0524	4.2304	2.7563	4.0323
O7	2.3800	3.1099	1.2030	3.4217	2.3921	3.9588		2.5516	3.2313	4.2304	2.7563	4.0323	2.5496	3.1359	3.0524
H8	1.0900	2.1766	2.1416	2.6655	3.4324	3.2313	2.5516		1.8012	3.7261	2.6872	2.6403	4.2547	3.7713	3.6615
H9	1.0900	2.1416	2.1766	3.4324	2.6655	2.5516	3.2313	1.8012		4.2547	3.7713	3.6615	3.7261	2.6872	2.6403
H10	3.4901	2.1408	4.0687	1.0880	4.9896	2.5496	4.2304	3.7261	4.2547		1.7952	1.7827	5.5196	4.6672	5.8182
H11	2.7344	2.1399	2.9764	1.0932	4.2381	3.1359	2.7563	2.6872	3.7713	1.7952		1.7586	4.6672	4.3234	5.0423
H12	2.8992	2.1365	3.8897	1.0936	5.1201	3.0524	4.0323	2.6403	3.6615	1.7827	1.7586		5.8182	5.0423	5.7168
H13	3.4901	4.0687	2.1408	4.9896	1.0880	4.2304	2.5496	4.2547	3.7261	5.5196	4.6672	5.8182		1.7952	1.7827
H14	2.7344	2.9764	2.1399	4.2381	1.0932	2.7563	3.1359	3.7713	2.6872	4.6672	4.3234	5.0423	1.7952		1.7586
H15	2.8992	3.8897	2.1365	5.1201	1.0936	4.0323	3.0524	3.6615	2.6403	5.8182	5.0423	5.7168	1.7827	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.651	C1	C2	O6	120.713
C1	C3	C5	115.651	C1	C3	O7	120.713
C2	C1	C3	105.600	C2	C1	H8	111.301
C2	C1	H9	108.542	C2	C4	H10	110.133
C2	C4	H11	109.752	C2	C4	H12	109.459
C3	C1	H8	108.542	C3	C1	H9	111.301
C3	C5	H13	110.133	C3	C5	H14	109.752
C3	C5	H15	109.459	C4	C2	O6	123.556
C5	C3	O7	123.556	H8	C1	H9	111.417
H10	C4	H11	110.775	H10	C4	H12	109.600
H11	C4	H12	107.064	H13	C5	H14	110.775
H13	C5	H15	109.600	H14	C5	H15	107.064

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: M06-2X/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	-0.650
2	C	0.333
3	C	0.333
4	C	-0.751
5	C	-0.751
6	O	-0.309
7	O	-0.309
8	H	0.273
9	H	0.273
10	H	0.259
11	H	0.267
12	H	0.253
13	H	0.259
14	H	0.267
15	H	0.253

	x	y	z
x	9.318	-0.319	0.000
y	-0.319	9.107	0.000
z	0.000	0.000	7.174

<r²>	226.062
(<r²>)^1/2	15.035

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)