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	hartrees
Energy at 0K	-339.344868
Energy at 298.15K	-339.353160
HF Energy	-339.344868
Nuclear repulsion energy	291.808810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3073	0.03
2	A	3743	3056	0.05
3	A	3611	2949	0.27
4	A	3567	2913	0.25
5	A	2130	1739	0.47
6	A	1809	1477	1.64
7	A	1806	1475	4.62
8	A	1781	1454	1.27
9	A	1705	1392	2.48
10	A	1473	1203	32.35
11	A	1350	1102	9.85
12	A	1246	1018	0.41
13	A	1147	937	0.01
14	A	899	734	0.00
15	A	692	565	0.59
16	A	502	410	9.80
17	A	361	295	0.16
18	A	168	138	0.87
19	A	138	113	0.05
20	A	31	25	3.13
21	B	3764	3073	0.44
22	B	3743	3056	0.13
23	B	3740	3054	0.20
24	B	3567	2913	0.64
25	B	2115	1727	68.85
26	B	1808	1476	7.72
27	B	1806	1474	3.25
28	B	1706	1393	6.83
29	B	1562	1276	20.06
30	B	1403	1146	129.11
31	B	1242	1014	2.63
32	B	1194	975	0.24
33	B	1078	880	0.32
34	B	934	762	0.19
35	B	578	472	17.84
36	B	544	444	6.19
37	B	415	338	0.77
38	B	140	114	0.03
39	B	56	46	4.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.004
C2	-0.589	1.137	0.128
C3	0.589	-1.137	0.128
C4	-1.956	0.838	-0.517
C5	1.956	-0.838	-0.517
O6	0.000	2.191	-0.037
O7	0.000	-2.191	-0.037
H8	-0.784	-0.412	1.634
H9	0.784	0.412	1.634
H10	-2.242	1.648	-1.180
H11	-1.911	-0.090	-1.082
H12	-2.714	0.726	0.254
H13	2.242	-1.648	-1.180
H14	1.911	0.090	-1.082
H15	2.714	-0.726	0.254

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5513	1.5513	2.6160	2.6160	2.4258	2.4258	1.0873	1.0873	3.5375	2.8300	2.9076	3.5375	2.8300	2.9076
C2	1.5513		2.5609	1.5417	3.2854	1.2185	3.3838	2.1696	2.1630	2.1695	2.1716	2.1679	4.1811	2.9679	3.7940
C3	1.5513	2.5609		3.2854	1.5417	3.3838	1.2185	2.1630	2.1696	4.1811	2.9679	3.7940	2.1695	2.1716	2.1679
C4	2.6160	1.5417	3.2854		4.2565	2.4269	3.6374	2.7504	3.5102	1.0851	1.0864	1.0866	4.9241	3.9792	4.9851
C5	2.6160	3.2854	1.5417	4.2565		3.6374	2.4269	3.5102	2.7504	4.9241	3.9792	4.9851	1.0851	1.0864	1.0866
O6	2.4258	1.2185	3.3838	2.4269	3.6374		4.3820	3.1916	2.5637	2.5749	3.1532	3.0974	4.5902	3.0262	3.9951
O7	2.4258	3.3838	1.2185	3.6374	2.4269	4.3820		2.5637	3.1916	4.5902	3.0262	3.9951	2.5749	3.1532	3.0974
H8	1.0873	2.1696	2.1630	2.7504	3.5102	3.1916	2.5637		1.7722	3.7802	2.9578	2.6313	4.3137	3.8589	3.7734
H9	1.0873	2.1630	2.1696	3.5102	2.7504	2.5637	3.1916	1.7722		4.3137	3.8589	3.7734	3.7802	2.9578	2.6313
H10	3.5375	2.1695	4.1811	1.0851	4.9241	2.5749	4.5902	3.7802	4.3137		1.7713	1.7687	5.5652	4.4369	5.6794
H11	2.8300	2.1716	2.9679	1.0864	3.9792	3.1532	3.0262	2.9578	3.8589	1.7713		1.7592	4.4369	3.8257	4.8554
H12	2.9076	2.1679	3.7940	1.0866	4.9851	3.0974	3.9951	2.6313	3.7734	1.7687	1.7592		5.6794	4.8554	5.6184
H13	3.5375	4.1811	2.1695	4.9241	1.0851	4.5902	2.5749	4.3137	3.7802	5.5652	4.4369	5.6794		1.7713	1.7687
H14	2.8300	2.9679	2.1716	3.9792	1.0864	3.0262	3.1532	3.8589	2.9578	4.4369	3.8257	4.8554	1.7713		1.7592
H15	2.9076	3.7940	2.1679	4.9851	1.0866	3.9951	3.0974	3.7734	2.6313	5.6794	4.8554	5.6184	1.7687	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.510	C1	C2	O6	121.818
C1	C3	C5	115.510	C1	C3	O7	121.818
C2	C1	C3	111.255	C2	C1	H8	109.353
C2	C1	H9	108.845	C2	C4	H10	110.153
C2	C4	H11	110.237	C2	C4	H12	109.929
C3	C1	H8	108.845	C3	C1	H9	109.353
C3	C5	H13	110.153	C3	C5	H14	110.237
C3	C5	H15	109.929	C4	C2	O6	122.671
C5	C3	O7	122.671	H8	C1	H9	109.160
H10	C4	H11	109.315	H10	C4	H12	109.059
H11	C4	H12	108.108	H13	C5	H14	109.315
H13	C5	H15	109.059	H14	C5	H15	108.108

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: HF/STO-3G

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	-0.158
2	C	0.208
3	C	0.208
4	C	-0.209
5	C	-0.209
6	O	-0.223
7	O	-0.223
8	H	0.076
9	H	0.076
10	H	0.077
11	H	0.075
12	H	0.074
13	H	0.077
14	H	0.075
15	H	0.074

	x	y	z
x	4.403	0.502	0.000
y	0.502	5.315	0.000
z	0.000	0.000	3.331

<r²>	236.571
(<r²>)^1/2	15.381

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)