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	hartrees
Energy at 0K	-345.397466
Energy at 298.15K	-345.405949
HF Energy	-345.397466
Nuclear repulsion energy	297.037554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3053	5.61
2	A	3145	2998	3.49
3	A	3114	2968	1.66
4	A	3074	2929	0.31
5	A	1864	1777	20.57
6	A	1499	1429	9.27
7	A	1496	1426	17.69
8	A	1482	1413	8.57
9	A	1412	1346	8.85
10	A	1293	1233	26.63
11	A	1157	1103	1.70
12	A	1088	1037	1.11
13	A	953	909	0.48
14	A	806	768	0.15
15	A	630	601	1.50
16	A	491	468	6.41
17	A	322	307	0.85
18	A	176	168	0.20
19	A	144	137	0.87
20	A	62	59	7.38
21	B	3203	3053	5.63
22	B	3187	3037	4.58
23	B	3145	2997	0.34
24	B	3073	2929	1.98
25	B	1837	1751	313.48
26	B	1496	1425	1.26
27	B	1491	1421	26.22
28	B	1411	1345	112.50
29	B	1269	1210	159.31
30	B	1209	1153	137.55
31	B	1072	1022	4.67
32	B	1006	959	0.69
33	B	910	867	15.81
34	B	825	786	8.28
35	B	549	523	26.85
36	B	502	478	0.93
37	B	411	392	1.38
38	B	176	168	0.59
39	B	51	49	11.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.015
C2	0.000	1.228	0.105
C3	0.000	-1.228	0.105
C4	-1.355	1.739	-0.303
C5	1.355	-1.739	-0.303
O6	1.041	1.706	-0.290
O7	-1.041	-1.706	-0.290
H8	-0.900	-0.031	1.634
H9	0.900	0.031	1.634
H10	-1.255	2.501	-1.078
H11	-1.973	0.905	-0.658
H12	-1.868	2.166	0.567
H13	1.255	-2.501	-1.078
H14	1.973	-0.905	-0.658
H15	1.868	-2.166	0.567

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5283	1.5283	2.5683	2.5683	2.3866	2.3866	1.0931	1.0931	3.4940	2.7401	2.8953	3.4940	2.7401	2.8953
C2	1.5283		2.4566	1.5045	3.2875	1.2115	3.1382	2.1758	2.1401	2.1434	2.1396	2.1411	4.1088	3.0043	3.9022
C3	1.5283	2.4566		3.2875	1.5045	3.1382	1.2115	2.1401	2.1758	4.1088	3.0043	3.9022	2.1434	2.1396	2.1411
C4	2.5683	1.5045	3.2875		4.4092	2.3962	3.4591	2.6631	3.4283	1.0913	1.0966	1.0970	5.0390	4.2652	5.1379
C5	2.5683	3.2875	1.5045	4.4092		3.4591	2.3962	3.4283	2.6631	5.0390	4.2652	5.1379	1.0913	1.0966	1.0970
O6	2.3866	1.2115	3.1382	2.3962	3.4591		3.9965	3.2385	2.5545	2.5543	3.1396	3.0678	4.2852	2.7966	4.0513
O7	2.3866	3.1382	1.2115	3.4591	2.3962	3.9965		2.5545	3.2385	4.2852	2.7966	4.0513	2.5543	3.1396	3.0678
H8	1.0931	2.1758	2.1401	2.6631	3.4283	3.2385	2.5545		1.8016	3.7271	2.6981	2.6275	4.2541	3.7775	3.6551
H9	1.0931	2.1401	2.1758	3.4283	2.6631	2.5545	3.2385	1.8016		4.2541	3.7775	3.6551	3.7271	2.6981	2.6275
H10	3.4940	2.1434	4.1088	1.0913	5.0390	2.5543	4.2852	3.7271	4.2541		1.7993	1.7874	5.5966	4.7115	5.8520
H11	2.7401	2.1396	3.0043	1.0966	4.2652	3.1396	2.7966	2.6981	3.7775	1.7993		1.7614	4.7115	4.3409	5.0684
H12	2.8953	2.1411	3.9022	1.0970	5.1379	3.0678	4.0513	2.6275	3.6551	1.7874	1.7614		5.8520	5.0684	5.7212
H13	3.4940	4.1088	2.1434	5.0390	1.0913	4.2852	2.5543	4.2541	3.7271	5.5966	4.7115	5.8520		1.7993	1.7874
H14	2.7401	3.0043	2.1396	4.2652	1.0966	2.7966	3.1396	3.7775	2.6981	4.7115	4.3409	5.0684	1.7993		1.7614
H15	2.8953	3.9022	2.1411	5.1379	1.0970	4.0513	3.0678	3.6551	2.6275	5.8520	5.0684	5.7212	1.7874	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.734	C1	C2	O6	120.726
C1	C3	C5	115.734	C1	C3	O7	120.726
C2	C1	C3	106.963	C2	C1	H8	111.111
C2	C1	H9	108.304	C2	C4	H10	110.310
C2	C4	H11	109.692	C2	C4	H12	109.783
C3	C1	H8	108.304	C3	C1	H9	111.111
C3	C5	H13	110.310	C3	C5	H14	109.692
C3	C5	H15	109.783	C4	C2	O6	123.474
C5	C3	O7	123.474	H8	C1	H9	110.986
H10	C4	H11	110.642	H10	C4	H12	109.526
H11	C4	H12	106.823	H13	C5	H14	110.642
H13	C5	H15	109.526	H14	C5	H15	106.823

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBE1PBE/6-31G**

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	-0.496
2	C	0.442
3	C	0.442
4	C	-0.614
5	C	-0.614
6	O	-0.425
7	O	-0.425
8	H	0.209
9	H	0.209
10	H	0.211
11	H	0.222
12	H	0.203
13	H	0.211
14	H	0.222
15	H	0.203

	x	y	z
x	8.978	-0.222	0.000
y	-0.222	8.999	0.000
z	0.000	0.000	6.773

<r²>	227.899
(<r²>)^1/2	15.096

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)