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	hartrees
Energy at 0K	-345.813038
Energy at 298.15K	-345.821280
HF Energy	-345.813038
Nuclear repulsion energy	293.304310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3054	7.48
2	A	3005	2994	6.28
3	A	2995	2985	2.86
4	A	2957	2947	0.50
5	A	1703	1697	18.48
6	A	1443	1438	3.40
7	A	1438	1433	16.12
8	A	1425	1421	4.80
9	A	1347	1343	2.26
10	A	1225	1221	20.55
11	A	1108	1104	2.07
12	A	1043	1040	0.44
13	A	903	900	2.83
14	A	751	748	0.19
15	A	605	603	1.87
16	A	469	468	4.38
17	A	316	315	0.82
18	A	158	158	0.01
19	A	140	140	0.95
20	A	58	58	7.99
21	B	3064	3054	10.46
22	B	3055	3045	6.48
23	B	3004	2994	0.18
24	B	2957	2947	3.48
25	B	1671	1665	365.98
26	B	1438	1433	0.88
27	B	1431	1426	29.41
28	B	1347	1342	68.82
29	B	1208	1204	53.89
30	B	1134	1130	240.19
31	B	1028	1025	22.03
32	B	971	968	3.08
33	B	850	847	56.81
34	B	758	755	26.90
35	B	533	531	24.81
36	B	483	481	0.94
37	B	402	401	2.22
38	B	157	157	0.06
39	B	46	46	10.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.998
C2	0.000	1.258	0.098
C3	0.000	-1.258	0.098
C4	-1.361	1.797	-0.300
C5	1.361	-1.797	-0.300
O6	1.050	1.753	-0.282
O7	-1.050	-1.753	-0.282
H8	-0.901	-0.031	1.618
H9	0.901	0.031	1.618
H10	-1.254	2.583	-1.052
H11	-1.996	0.984	-0.678
H12	-1.868	2.204	0.587
H13	1.254	-2.583	-1.052
H14	1.996	-0.984	-0.678
H15	1.868	-2.204	0.587

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5466	1.5466	2.6015	2.6015	2.4112	2.4112	1.0942	1.0942	3.5279	2.7855	2.9181	3.5279	2.7855	2.9181
C2	1.5466		2.5159	1.5175	3.3683	1.2217	3.2111	2.1873	2.1510	2.1567	2.1586	2.1499	4.2009	3.1000	3.9638
C3	1.5466	2.5159		3.3683	1.5175	3.2111	1.2217	2.1510	2.1873	4.2009	3.1000	3.9638	2.1567	2.1586	2.1499
C4	2.6015	1.5175	3.3683		4.5090	2.4121	3.5633	2.6900	3.4519	1.0928	1.0982	1.0993	5.1565	4.3755	5.2175
C5	2.6015	3.3683	1.5175	4.5090		3.5633	2.4121	3.4519	2.6900	5.1565	4.3755	5.2175	1.0928	1.0982	1.0993
O6	2.4112	1.2217	3.2111	2.4121	3.5633		4.0863	3.2561	2.5687	2.5674	3.1661	3.0780	4.4079	2.9220	4.1325
O7	2.4112	3.2111	1.2217	3.5633	2.4121	4.0863		2.5687	3.2561	4.4079	2.9220	4.1325	2.5674	3.1661	3.0780
H8	1.0942	2.1873	2.1510	2.6900	3.4519	3.2561	2.5687		1.8026	3.7536	2.7390	2.6450	4.2760	3.8169	3.6674
H9	1.0942	2.1510	2.1873	3.4519	2.6900	2.5687	3.2561	1.8026		4.2760	3.8169	3.6674	3.7536	2.7390	2.6450
H10	3.5279	2.1567	4.2009	1.0928	5.1565	2.5674	4.4079	3.7536	4.2760		1.8018	1.7904	5.7425	4.8396	5.9452
H11	2.7855	2.1586	3.1000	1.0982	4.3755	3.1661	2.9220	2.7390	3.8169	1.8018		1.7619	4.8396	4.4498	5.1659
H12	2.9181	2.1499	3.9638	1.0993	5.2175	3.0780	4.1325	2.6450	3.6674	1.7904	1.7619		5.9452	5.1659	5.7779
H13	3.5279	4.2009	2.1567	5.1565	1.0928	4.4079	2.5674	4.2760	3.7536	5.7425	4.8396	5.9452		1.8018	1.7904
H14	2.7855	3.1000	2.1586	4.3755	1.0982	2.9220	3.1661	3.8169	2.7390	4.8396	4.4498	5.1659	1.8018		1.7619
H15	2.9181	3.9638	2.1499	5.2175	1.0993	4.1325	3.0780	3.6674	2.6450	5.9452	5.1659	5.7779	1.7904	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.211	C1	C2	O6	120.702
C1	C3	C5	116.211	C1	C3	O7	120.702
C2	C1	C3	108.851	C2	C1	H8	110.680
C2	C1	H9	107.852	C2	C4	H10	110.363
C2	C4	H11	110.198	C2	C4	H12	109.451
C3	C1	H8	107.852	C3	C1	H9	110.680
C3	C5	H13	110.363	C3	C5	H14	110.198
C3	C5	H15	109.451	C4	C2	O6	123.065
C5	C3	O7	123.065	H8	C1	H9	110.917
H10	C4	H11	110.641	H10	C4	H12	109.515
H11	C4	H12	106.592	H13	C5	H14	110.641
H13	C5	H15	109.515	H14	C5	H15	106.592

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: BLYP/aug-cc-pVTZ

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	0.009
2	C	0.662
3	C	0.662
4	C	-0.577
5	C	-0.577
6	O	-0.759
7	O	-0.759
8	H	0.110
9	H	0.110
10	H	0.166
11	H	0.202
12	H	0.192
13	H	0.166
14	H	0.202
15	H	0.192

	x	y	z
x	11.599	-0.485	0.000
y	-0.485	12.413	0.000
z	0.000	0.000	8.842

<r²>	236.694
(<r²>)^1/2	15.385

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)