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	hartrees
Energy at 0K	-345.471062
Energy at 298.15K	-345.479353
HF Energy	-345.471062
Nuclear repulsion energy	295.285513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3063	7.91
2	A	3032	3004	4.66
3	A	3009	2981	2.45
4	A	2968	2941	0.13
5	A	1750	1734	19.81
6	A	1424	1411	4.16
7	A	1419	1406	21.35
8	A	1406	1393	10.18
9	A	1328	1316	7.30
10	A	1228	1217	23.47
11	A	1099	1089	1.72
12	A	1033	1024	0.60
13	A	902	894	1.56
14	A	766	759	0.32
15	A	604	599	2.39
16	A	474	470	4.22
17	A	314	312	0.84
18	A	173	171	0.19
19	A	138	137	0.70
20	A	69	69	6.74
21	B	3091	3063	8.03
22	B	3081	3053	5.91
23	B	3031	3004	0.17
24	B	2968	2941	3.53
25	B	1720	1705	320.66
26	B	1418	1406	1.26
27	B	1415	1402	28.21
28	B	1326	1314	111.06
29	B	1185	1174	116.19
30	B	1141	1131	206.16
31	B	1018	1009	14.18
32	B	956	947	1.80
33	B	855	848	37.17
34	B	782	775	18.24
35	B	531	526	26.74
36	B	484	480	0.73
37	B	401	397	1.12
38	B	173	172	0.70
39	B	42	42	9.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.020
C2	0.000	1.237	0.104
C3	0.000	-1.237	0.104
C4	-1.365	1.748	-0.297
C5	1.365	-1.748	-0.297
O6	1.045	1.717	-0.300
O7	-1.045	-1.717	-0.300
H8	-0.907	-0.034	1.639
H9	0.907	0.034	1.639
H10	-1.271	2.511	-1.080
H11	-1.990	0.908	-0.640
H12	-1.873	2.180	0.581
H13	1.271	-2.511	-1.080
H14	1.990	-0.908	-0.640
H15	1.873	-2.180	0.581

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5392	1.5392	2.5795	2.5795	2.4049	2.4049	1.0985	1.0985	3.5109	2.7459	2.9076	3.5109	2.7459	2.9076
C2	1.5392		2.4744	1.5116	3.3072	1.2193	3.1596	2.1896	2.1509	2.1536	2.1501	2.1506	4.1307	3.0190	3.9263
C3	1.5392	2.4744		3.3072	1.5116	3.1596	1.2193	2.1509	2.1896	4.1307	3.0190	3.9263	2.1536	2.1501	2.1506
C4	2.5795	1.5116	3.3072		4.4361	2.4105	3.4800	2.6713	3.4421	1.0967	1.1026	1.1029	5.0694	4.2927	5.1663
C5	2.5795	3.3072	1.5116	4.4361		3.4800	2.4105	3.4421	2.6713	5.0694	4.2927	5.1663	1.0967	1.1026	1.1029
O6	2.4049	1.2193	3.1596	2.4105	3.4800		4.0203	3.2616	2.5717	2.5695	3.1598	3.0836	4.3047	2.8099	4.0806
O7	2.4049	3.1596	1.2193	3.4800	2.4105	4.0203		2.5717	3.2616	4.3047	2.8099	4.0806	2.5695	3.1598	3.0836
H8	1.0985	2.1896	2.1509	2.6713	3.4421	3.2616	2.5717		1.8144	3.7418	2.6938	2.6375	4.2741	3.7881	3.6677
H9	1.0985	2.1509	2.1896	3.4421	2.6713	2.5717	3.2616	1.8144		4.2741	3.7881	3.6677	3.7418	2.6938	2.6375
H10	3.5109	2.1536	4.1307	1.0967	5.0694	2.5695	4.3047	3.7418	4.2741		1.8112	1.7976	5.6278	4.7444	5.8863
H11	2.7459	2.1501	3.0190	1.1026	4.2927	3.1598	2.8099	2.6938	3.7881	1.8112		1.7682	4.7444	4.3744	5.0941
H12	2.9076	2.1506	3.9263	1.1029	5.1663	3.0836	4.0806	2.6375	3.6677	1.7976	1.7682		5.8863	5.0941	5.7487
H13	3.5109	4.1307	2.1536	5.0694	1.0967	4.3047	2.5695	4.2741	3.7418	5.6278	4.7444	5.8863		1.8112	1.7976
H14	2.7459	3.0190	2.1501	4.2927	1.1026	2.8099	3.1598	3.7881	2.6938	4.7444	4.3744	5.0941	1.8112		1.7682
H15	2.9076	3.9263	2.1506	5.1663	1.1029	4.0806	3.0836	3.6677	2.6375	5.8863	5.0941	5.7487	1.7976	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.448	C1	C2	O6	120.901
C1	C3	C5	115.448	C1	C3	O7	120.901
C2	C1	C3	106.986	C2	C1	H8	111.120
C2	C1	H9	108.095	C2	C4	H10	110.301
C2	C4	H11	109.672	C2	C4	H12	109.697
C3	C1	H8	108.095	C3	C1	H9	111.120
C3	C5	H13	110.301	C3	C5	H14	109.672
C3	C5	H15	109.697	C4	C2	O6	123.581
C5	C3	O7	123.581	H8	C1	H9	111.353
H10	C4	H11	110.886	H10	C4	H12	109.622
H11	C4	H12	106.589	H13	C5	H14	110.886
H13	C5	H15	109.622	H14	C5	H15	106.589

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBEPBE/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	-0.329
2	C	0.162
3	C	0.162
4	C	-0.339
5	C	-0.339
6	O	-0.258
7	O	-0.258
8	H	0.155
9	H	0.155
10	H	0.146
11	H	0.153
12	H	0.145
13	H	0.146
14	H	0.153
15	H	0.145

	x	y	z
x	10.140	-0.664	0.000
y	-0.664	10.722	0.000
z	0.000	0.000	7.676

<r²>	230.753
(<r²>)^1/2	15.191

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)