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	hartrees
Energy at 0K	-343.816801
Energy at 298.15K	-343.825587
HF Energy	-343.816801
Nuclear repulsion energy	297.823767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	2985	11.67
2	A	3236	2940	17.27
3	A	3217	2923	5.64
4	A	3172	2882	1.08
5	A	2002	1819	37.90
6	A	1603	1457	9.56
7	A	1593	1448	17.21
8	A	1581	1436	4.59
9	A	1522	1383	5.17
10	A	1379	1253	27.34
11	A	1244	1130	1.20
12	A	1185	1077	0.48
13	A	1022	928	1.62
14	A	849	771	0.08
15	A	678	616	0.82
16	A	529	481	12.20
17	A	337	306	0.74
18	A	169	154	0.30
19	A	156	141	1.25
20	A	51	46	9.48
21	B	3286	2985	16.61
22	B	3278	2978	12.70
23	B	3236	2940	3.96
24	B	3173	2882	8.16
25	B	1980	1799	448.97
26	B	1593	1448	1.28
27	B	1583	1438	25.81
28	B	1523	1383	76.57
29	B	1416	1287	97.02
30	B	1297	1178	128.05
31	B	1156	1050	6.42
32	B	1091	991	1.02
33	B	985	895	8.06
34	B	860	781	1.73
35	B	593	538	30.68
36	B	544	494	10.56
37	B	434	394	2.11
38	B	167	151	0.04
39	B	55	50	13.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.987
C2	0.000	1.239	0.093
C3	0.000	-1.239	0.093
C4	-1.347	1.804	-0.279
C5	1.347	-1.804	-0.279
O6	1.022	1.698	-0.297
O7	-1.022	-1.698	-0.297
H8	-0.889	-0.034	1.604
H9	0.889	0.034	1.604
H10	-1.228	2.582	-1.020
H11	-1.989	1.014	-0.656
H12	-1.822	2.213	0.609
H13	1.228	-2.582	-1.020
H14	1.989	-1.014	-0.656
H15	1.822	-2.213	0.609

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5280	1.5280	2.5829	2.5829	2.3616	2.3616	1.0824	1.0824	3.4936	2.7719	2.8911	3.4936	2.7719	2.8911
C2	1.5280		2.4779	1.5073	3.3481	1.1866	3.1338	2.1665	2.1276	2.1334	2.1370	2.1291	4.1651	3.0968	3.9369
C3	1.5280	2.4779		3.3481	1.5073	3.1338	1.1866	2.1276	2.1665	4.1651	3.0968	3.9369	2.1334	2.1370	2.1291
C4	2.5829	1.5073	3.3481		4.5021	2.3718	3.5162	2.6709	3.4174	1.0811	1.0852	1.0870	5.1396	4.3824	5.1924
C5	2.5829	3.3481	1.5073	4.5021		3.5162	2.3718	3.4174	2.6709	5.1396	4.3824	5.1924	1.0811	1.0852	1.0870
O6	2.3616	1.1866	3.1338	2.3718	3.5162		3.9633	3.2041	2.5303	2.5239	3.1085	3.0290	4.3452	2.9005	4.0929
O7	2.3616	3.1338	1.1866	3.5162	2.3718	3.9633		2.5303	3.2041	4.3452	2.9005	4.0929	2.5239	3.1085	3.0290
H8	1.0824	2.1665	2.1276	2.6709	3.4174	3.2041	2.5303		1.7787	3.7209	2.7234	2.6285	4.2264	3.7880	3.6174
H9	1.0824	2.1276	2.1665	3.4174	2.6709	2.5303	3.2041	1.7787		4.2264	3.7880	3.6174	3.7209	2.7234	2.6285
H10	3.4936	2.1334	4.1651	1.0811	5.1396	2.5239	4.3452	3.7209	4.2264		1.7807	1.7723	5.7189	4.8385	5.9116
H11	2.7719	2.1370	3.0968	1.0852	4.3824	3.1085	2.9005	2.7234	3.7880	1.7807		1.7511	4.8385	4.4642	5.1506
H12	2.8911	2.1291	3.9369	1.0870	5.1924	3.0290	4.0929	2.6285	3.6174	1.7723	1.7511		5.9116	5.1506	5.7324
H13	3.4936	4.1651	2.1334	5.1396	1.0811	4.3452	2.5239	4.2264	3.7209	5.7189	4.8385	5.9116		1.7807	1.7723
H14	2.7719	3.0968	2.1370	4.3824	1.0852	2.9005	3.1085	3.7880	2.7234	4.8385	4.4642	5.1506	1.7807		1.7511
H15	2.8911	3.9369	2.1291	5.1924	1.0870	4.0929	3.0290	3.6174	2.6285	5.9116	5.1506	5.7324	1.7723	1.7511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.633	C1	C2	O6	120.392
C1	C3	C5	116.633	C1	C3	O7	120.392
C2	C1	C3	108.351	C2	C1	H8	111.035
C2	C1	H9	107.959	C2	C4	H10	109.925
C2	C4	H11	109.970	C2	C4	H12	109.236
C3	C1	H8	107.959	C3	C1	H9	111.035
C3	C5	H13	109.925	C3	C5	H14	109.970
C3	C5	H15	109.236	C4	C2	O6	122.957
C5	C3	O7	122.957	H8	C1	H9	110.496
H10	C4	H11	110.572	H10	C4	H12	109.653
H11	C4	H12	107.439	H13	C5	H14	110.572
H13	C5	H15	109.653	H14	C5	H15	107.439

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: HF/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	-0.283
2	C	0.284
3	C	0.284
4	C	-0.257
5	C	-0.257
6	O	-0.396
7	O	-0.396
8	H	0.138
9	H	0.138
10	H	0.128
11	H	0.131
12	H	0.114
13	H	0.128
14	H	0.131
15	H	0.114

	x	y	z
x	8.824	-0.151	0.000
y	-0.151	8.454	0.000
z	0.000	0.000	6.868

<r²>	230.821
(<r²>)^1/2	15.193

All results from a given calculation for C5H8O2 (Acetylacetone)

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

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)