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	hartrees
Energy at 0K	-345.403379
Energy at 298.15K	-345.411572
HF Energy	-345.403379
Nuclear repulsion energy	293.934942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3072	5.31
2	A	3046	3011	2.91
3	A	3018	2984	2.09
4	A	2977	2943	0.23
5	A	1741	1721	18.28
6	A	1430	1414	5.94
7	A	1424	1408	21.59
8	A	1411	1395	7.90
9	A	1338	1323	5.71
10	A	1231	1217	22.32
11	A	1102	1090	1.48
12	A	1032	1020	0.41
13	A	909	898	0.88
14	A	767	758	0.17
15	A	603	596	2.14
16	A	470	465	3.98
17	A	316	312	0.91
18	A	156	155	0.09
19	A	136	135	0.99
20	A	61	61	8.34
21	B	3108	3072	6.74
22	B	3093	3058	3.79
23	B	3046	3011	0.01
24	B	2977	2943	3.13
25	B	1710	1690	382.98
26	B	1424	1408	1.55
27	B	1418	1402	31.23
28	B	1336	1321	106.25
29	B	1192	1179	119.14
30	B	1148	1135	218.17
31	B	1019	1008	11.19
32	B	957	946	2.48
33	B	863	853	33.37
34	B	789	780	18.64
35	B	530	524	24.53
36	B	482	476	0.94
37	B	399	395	1.87
38	B	157	155	0.35
39	B	39	38	10.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.008
C2	0.000	1.246	0.104
C3	0.000	-1.246	0.104
C4	-1.358	1.766	-0.311
C5	1.358	-1.766	-0.311
O6	1.056	1.743	-0.278
O7	-1.056	-1.743	-0.278
H8	-0.907	-0.031	1.631
H9	0.907	0.031	1.631
H10	-1.253	2.545	-1.078
H11	-1.983	0.934	-0.680
H12	-1.879	2.183	0.570
H13	1.253	-2.545	-1.078
H14	1.983	-0.934	-0.680
H15	1.879	-2.183	0.570

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5403	1.5403	2.5893	2.5893	2.4103	2.4103	1.1005	1.1005	3.5216	2.7671	2.9136	3.5216	2.7671	2.9136
C2	1.5403		2.4929	1.5120	3.3305	1.2280	3.1937	2.1880	2.1523	2.1572	2.1552	2.1508	4.1644	3.0499	3.9383
C3	1.5403	2.4929		3.3305	1.5120	3.1937	1.2280	2.1523	2.1880	4.1644	3.0499	3.9383	2.1572	2.1552	2.1508
C4	2.5893	1.5120	3.3305		4.4561	2.4145	3.5227	2.6838	3.4513	1.0985	1.1044	1.1048	5.0985	4.3119	5.1819
C5	2.5893	3.3305	1.5120	4.4561		3.5227	2.4145	3.4513	2.6838	5.0985	4.3119	5.1819	1.0985	1.1044	1.1048
O6	2.4103	1.2280	3.1937	2.4145	3.5227		4.0766	3.2629	2.5686	2.5721	3.1708	3.0867	4.3668	2.8618	4.1004
O7	2.4103	3.1937	1.2280	3.5227	2.4145	4.0766		2.5686	3.2629	4.3668	2.8618	4.1004	2.5721	3.1708	3.0867
H8	1.1005	2.1880	2.1523	2.6838	3.4513	3.2629	2.5686		1.8155	3.7543	2.7257	2.6406	4.2809	3.8092	3.6770
H9	1.1005	2.1523	2.1880	3.4513	2.6838	2.5686	3.2629	1.8155		4.2809	3.8092	3.6770	3.7543	2.7257	2.6406
H10	3.5216	2.1572	4.1644	1.0985	5.0985	2.5721	4.3668	3.7543	4.2809		1.8129	1.7998	5.6735	4.7683	5.9061
H11	2.7671	2.1552	3.0499	1.1044	4.3119	3.1708	2.8618	2.7257	3.8092	1.8129		1.7700	4.7683	4.3844	5.1183
H12	2.9136	2.1508	3.9383	1.1048	5.1819	3.0867	4.1004	2.6406	3.6770	1.7998	1.7700		5.9061	5.1183	5.7608
H13	3.5216	4.1644	2.1572	5.0985	1.0985	4.3668	2.5721	4.2809	3.7543	5.6735	4.7683	5.9061		1.8129	1.7998
H14	2.7671	3.0499	2.1552	4.3119	1.1044	2.8618	3.1708	3.8092	2.7257	4.7683	4.3844	5.1183	1.8129		1.7700
H15	2.9136	3.9383	2.1508	5.1819	1.1048	4.1004	3.0867	3.6770	2.6406	5.9061	5.1183	5.7608	1.7998	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.049	C1	C2	O6	120.666
C1	C3	C5	116.049	C1	C3	O7	120.666
C2	C1	C3	108.042	C2	C1	H8	110.796
C2	C1	H9	108.018	C2	C4	H10	110.448
C2	C4	H11	109.938	C2	C4	H12	109.569
C3	C1	H8	108.018	C3	C1	H9	110.796
C3	C5	H13	110.448	C3	C5	H14	109.938
C3	C5	H15	109.569	C4	C2	O6	123.246
C5	C3	O7	123.246	H8	C1	H9	111.137
H10	C4	H11	110.762	H10	C4	H12	109.548
H11	C4	H12	106.493	H13	C5	H14	110.762
H13	C5	H15	109.548	H14	C5	H15	106.493

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBEPBEultrafine/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	-0.354
2	C	0.323
3	C	0.323
4	C	-0.598
5	C	-0.598
6	O	-0.356
7	O	-0.356
8	H	0.199
9	H	0.199
10	H	0.200
11	H	0.213
12	H	0.196
13	H	0.200
14	H	0.213
15	H	0.196

	x	y	z
x	11.116	-0.241	0.000
y	-0.241	11.707	0.000
z	0.000	0.000	8.210

<r²>	234.005
(<r²>)^1/2	15.297

All results from a given calculation for C5H8O2 (Acetylacetone)

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

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)