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	hartrees
Energy at 0K	-345.692559
Energy at 298.15K	-345.700826
HF Energy	-345.692559
Nuclear repulsion energy	293.705254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3060	9.25
2	A	3016	3000	6.75
3	A	2997	2981	3.65
4	A	2960	2944	0.21
5	A	1741	1731	17.52
6	A	1438	1430	3.66
7	A	1435	1427	10.92
8	A	1421	1413	4.75
9	A	1339	1332	3.07
10	A	1219	1213	25.62
11	A	1102	1096	1.73
12	A	1041	1035	0.56
13	A	897	892	2.36
14	A	753	749	0.31
15	A	602	598	1.49
16	A	467	465	4.59
17	A	312	311	0.73
18	A	181	180	0.13
19	A	139	138	0.68
20	A	66	66	6.07
21	B	3077	3060	10.42
22	B	3066	3049	8.57
23	B	3016	2999	0.51
24	B	2960	2943	4.87
25	B	1713	1704	275.65
26	B	1435	1427	0.61
27	B	1430	1422	21.03
28	B	1339	1332	63.15
29	B	1194	1188	50.76
30	B	1132	1126	235.48
31	B	1028	1023	16.59
32	B	968	963	1.36
33	B	850	845	47.48
34	B	760	755	20.93
35	B	525	522	24.46
36	B	483	480	0.60
37	B	399	397	1.13
38	B	181	180	0.43
39	B	42	41	9.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.023
C2	0.000	1.248	0.102
C3	0.000	-1.248	0.102
C4	-1.378	1.763	-0.295
C5	1.378	-1.763	-0.295
O6	1.045	1.730	-0.304
O7	-1.045	-1.730	-0.304
H8	-0.905	-0.030	1.644
H9	0.905	0.030	1.644
H10	-1.291	2.528	-1.077
H11	-2.003	0.922	-0.638
H12	-1.884	2.193	0.586
H13	1.291	-2.528	-1.077
H14	2.003	-0.922	-0.638
H15	1.884	-2.193	0.586

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5509	1.5509	2.5970	2.5970	2.4176	2.4176	1.0983	1.0983	3.5309	2.7605	2.9237	3.5309	2.7605	2.9237
C2	1.5509		2.4963	1.5236	3.3354	1.2204	3.1822	2.1979	2.1631	2.1670	2.1601	2.1622	4.1613	3.0445	3.9527
C3	1.5509	2.4963		3.3354	1.5236	3.1822	1.2204	2.1631	2.1979	4.1613	3.0445	3.9527	2.1670	2.1601	2.1622
C4	2.5970	1.5236	3.3354		4.4753	2.4232	3.5090	2.6834	3.4605	1.0972	1.1028	1.1035	5.1135	4.3308	5.2024
C5	2.5970	3.3354	1.5236	4.4753		3.5090	2.4232	3.4605	2.6834	5.1135	4.3308	5.2024	1.0972	1.1028	1.1035
O6	2.4176	1.2204	3.1822	2.4232	3.5090		4.0423	3.2706	2.5887	2.5871	3.1710	3.0960	4.3345	2.8393	4.1090
O7	2.4176	3.1822	1.2204	3.5090	2.4232	4.0423		2.5887	3.2706	4.3345	2.8393	4.1090	2.5871	3.1710	3.0960
H8	1.0983	2.1979	2.1631	2.6834	3.4605	3.2706	2.5887		1.8116	3.7548	2.7055	2.6493	4.2972	3.8026	3.6842
H9	1.0983	2.1631	2.1979	3.4605	2.6834	2.5887	3.2706	1.8116		4.2972	3.8026	3.6842	3.7548	2.7055	2.6493
H10	3.5309	2.1670	4.1613	1.0972	5.1135	2.5871	4.3345	3.7548	4.2972		1.8106	1.7975	5.6769	4.7899	5.9273
H11	2.7605	2.1601	3.0445	1.1028	4.3308	3.1710	2.8393	2.7055	3.8026	1.8106		1.7689	4.7899	4.4096	5.1290
H12	2.9237	2.1622	3.9527	1.1035	5.2024	3.0960	4.1090	2.6493	3.6842	1.7975	1.7689		5.9273	5.1290	5.7818
H13	3.5309	4.1613	2.1670	5.1135	1.0972	4.3345	2.5871	4.2972	3.7548	5.6769	4.7899	5.9273		1.8106	1.7975
H14	2.7605	3.0445	2.1601	4.3308	1.1028	2.8393	3.1710	3.8026	2.7055	4.7899	4.4096	5.1290	1.8106		1.7689
H15	2.9237	3.9527	2.1622	5.2024	1.1035	4.1090	3.0960	3.6842	2.6493	5.9273	5.1290	5.7818	1.7975	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.273	C1	C2	O6	121.010
C1	C3	C5	115.273	C1	C3	O7	121.010
C2	C1	C3	107.183	C2	C1	H8	110.975
C2	C1	H9	108.263	C2	C4	H10	110.496
C2	C4	H11	109.621	C2	C4	H12	109.744
C3	C1	H8	108.263	C3	C1	H9	110.975
C3	C5	H13	110.496	C3	C5	H14	109.621
C3	C5	H15	109.744	C4	C2	O6	123.652
C5	C3	O7	123.652	H8	C1	H9	111.121
H10	C4	H11	110.777	H10	C4	H12	109.530
H11	C4	H12	106.593	H13	C5	H14	110.777
H13	C5	H15	109.530	H14	C5	H15	106.593

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.348
2	C	0.361
3	C	0.361
4	C	-0.440
5	C	-0.440
6	O	-0.260
7	O	-0.260
8	H	0.108
9	H	0.108
10	H	0.125
11	H	0.149
12	H	0.130
13	H	0.125
14	H	0.149
15	H	0.130

	x	y	z
x	9.705	-0.585	0.000
y	-0.585	10.467	0.000
z	0.000	0.000	7.396

<r²>	233.145
(<r²>)^1/2	15.269

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)