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	hartrees
Energy at 0K	-345.698699
Energy at 298.15K	-345.706865
HF Energy	-345.698699
Nuclear repulsion energy	291.864638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3065	7.76
2	A	3020	3004	6.72
3	A	3002	2986	3.83
4	A	2963	2947	0.46
5	A	1710	1701	19.26
6	A	1445	1437	2.52
7	A	1440	1432	20.71
8	A	1427	1419	6.19
9	A	1350	1342	2.26
10	A	1225	1218	22.86
11	A	1108	1102	2.07
12	A	1038	1033	0.33
13	A	905	900	2.05
14	A	751	747	0.15
15	A	601	598	1.97
16	A	466	463	4.22
17	A	315	313	0.83
18	A	155	154	0.01
19	A	138	138	1.19
20	A	56	55	8.53
21	B	3081	3065	10.99
22	B	3068	3052	6.46
23	B	3019	3003	0.32
24	B	2962	2947	5.21
25	B	1679	1670	373.81
26	B	1440	1432	1.44
27	B	1433	1425	31.56
28	B	1349	1342	76.34
29	B	1209	1202	66.73
30	B	1137	1131	247.37
31	B	1026	1020	19.51
32	B	968	963	2.07
33	B	854	850	48.47
34	B	764	760	23.05
35	B	529	526	24.13
36	B	480	477	0.87
37	B	400	398	1.84
38	B	155	154	0.19
39	B	40	40	10.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.999
C2	0.000	1.263	0.099
C3	0.000	-1.263	0.099
C4	-1.363	1.813	-0.298
C5	1.363	-1.813	-0.298
O6	1.060	1.758	-0.286
O7	-1.060	-1.758	-0.286
H8	-0.905	-0.031	1.623
H9	0.905	0.031	1.623
H10	-1.250	2.603	-1.053
H11	-2.005	1.001	-0.680
H12	-1.869	2.225	0.593
H13	1.250	-2.603	-1.053
H14	2.005	-1.001	-0.680
H15	1.869	-2.225	0.593

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5513	1.5513	2.6134	2.6134	2.4215	2.4215	1.0996	1.0996	3.5425	2.8004	2.9343	3.5425	2.8004	2.9343
C2	1.5513		2.5267	1.5225	3.3885	1.2310	3.2245	2.1949	2.1590	2.1641	2.1671	2.1592	4.2236	3.1235	3.9884
C3	1.5513	2.5267		3.3885	1.5225	3.2245	1.2310	2.1590	2.1949	4.2236	3.1235	3.9884	2.1641	2.1671	2.1592
C4	2.6134	1.5225	3.3885		4.5369	2.4233	3.5838	2.7028	3.4660	1.0980	1.1034	1.1046	5.1866	4.4059	5.2488
C5	2.6134	3.3885	1.5225	4.5369		3.5838	2.4233	3.4660	2.7028	5.1866	4.4059	5.2488	1.0980	1.1034	1.1046
O6	2.4215	1.2310	3.2245	2.4233	3.5838		4.1047	3.2716	2.5788	2.5762	3.1815	3.0933	4.4319	2.9428	4.1580
O7	2.4215	3.2245	1.2310	3.5838	2.4233	4.1047		2.5788	3.2716	4.4319	2.9428	4.1580	2.5762	3.1815	3.0933
H8	1.0996	2.1949	2.1590	2.7028	3.4660	3.2716	2.5788		1.8107	3.7709	2.7533	2.6613	4.2918	3.8359	3.6839
H9	1.0996	2.1590	2.1949	3.4660	2.7028	2.5788	3.2716	1.8107		4.2918	3.8359	3.6839	3.7709	2.7533	2.6613
H10	3.5425	2.1641	4.2236	1.0980	5.1866	2.5762	4.4319	3.7709	4.2918		1.8102	1.7983	5.7754	4.8710	5.9790
H11	2.8004	2.1671	3.1235	1.1034	4.4059	3.1815	2.9428	2.7533	3.8359	1.8102		1.7707	4.8710	4.4828	5.2000
H12	2.9343	2.1592	3.9884	1.1046	5.2488	3.0933	4.1580	2.6613	3.6839	1.7983	1.7707		5.9790	5.2000	5.8120
H13	3.5425	4.2236	2.1641	5.1866	1.0980	4.4319	2.5762	4.2918	3.7709	5.7754	4.8710	5.9790		1.8102	1.7983
H14	2.8004	3.1235	2.1671	4.4059	1.1034	2.9428	3.1815	3.8359	2.7533	4.8710	4.4828	5.2000	1.8102		1.7707
H15	2.9343	3.9884	2.1592	5.2488	1.1046	4.1580	3.0933	3.6839	2.6613	5.9790	5.2000	5.8120	1.7983	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.470	C1	C2	O6	120.555
C1	C3	C5	116.470	C1	C3	O7	120.555
C2	C1	C3	109.054	C2	C1	H8	110.630
C2	C1	H9	107.845	C2	C4	H10	110.299
C2	C4	H11	110.211	C2	C4	H12	109.527
C3	C1	H8	107.845	C3	C1	H9	110.630
C3	C5	H13	110.299	C3	C5	H14	110.211
C3	C5	H15	109.527	C4	C2	O6	122.954
C5	C3	O7	122.954	H8	C1	H9	110.835
H10	C4	H11	110.626	H10	C4	H12	109.466
H11	C4	H12	106.636	H13	C5	H14	110.626
H13	C5	H15	109.466	H14	C5	H15	106.636

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: BLYP/6-31+G**

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	-0.311
2	C	0.360
3	C	0.360
4	C	-0.530
5	C	-0.530
6	O	-0.377
7	O	-0.377
8	H	0.168
9	H	0.168
10	H	0.176
11	H	0.188
12	H	0.170
13	H	0.176
14	H	0.188
15	H	0.170

	x	y	z
x	11.217	-0.281	0.000
y	-0.281	11.850	0.000
z	0.000	0.000	8.269

<r²>	238.962
(<r²>)^1/2	15.458

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)