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	hartrees
Energy at 0K	-345.385484
Energy at 298.15K	-345.393752
HF Energy	-345.385484
Nuclear repulsion energy	294.830082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3072	6.38
2	A	3051	3010	3.63
3	A	3022	2981	2.08
4	A	2982	2941	0.15
5	A	1766	1742	16.46
6	A	1436	1417	8.15
7	A	1432	1413	14.38
8	A	1418	1399	7.38
9	A	1340	1321	7.94
10	A	1233	1216	25.82
11	A	1103	1088	1.82
12	A	1035	1021	0.86
13	A	906	894	0.85
14	A	769	758	0.22
15	A	603	595	1.97
16	A	470	464	4.36
17	A	315	311	0.87
18	A	178	175	0.34
19	A	138	136	0.62
20	A	67	66	6.62
21	B	3114	3071	6.04
22	B	3099	3056	5.07
23	B	3051	3009	0.09
24	B	2981	2941	3.04
25	B	1738	1715	286.17
26	B	1433	1413	1.60
27	B	1428	1408	23.26
28	B	1339	1320	103.86
29	B	1189	1173	130.18
30	B	1148	1132	190.46
31	B	1022	1008	10.67
32	B	959	946	1.13
33	B	860	848	30.67
34	B	786	775	15.85
35	B	527	519	25.38
36	B	481	475	0.59
37	B	401	395	1.22
38	B	178	175	0.87
39	B	42	42	9.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.026
C2	0.000	1.238	0.108
C3	0.000	-1.238	0.108
C4	-1.367	1.736	-0.309
C5	1.367	-1.736	-0.309
O6	1.051	1.724	-0.292
O7	-1.051	-1.724	-0.292
H8	-0.907	-0.031	1.647
H9	0.907	0.031	1.647
H10	-1.274	2.497	-1.095
H11	-1.978	0.885	-0.657
H12	-1.892	2.166	0.562
H13	1.274	-2.497	-1.095
H14	1.978	-0.885	-0.657
H15	1.892	-2.166	0.562

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5406	1.5406	2.5813	2.5813	2.4110	2.4110	1.1001	1.1001	3.5151	2.7436	2.9129	3.5151	2.7436	2.9129
C2	1.5406		2.4756	1.5135	3.2995	1.2253	3.1683	2.1911	2.1553	2.1580	2.1502	2.1557	4.1259	3.0010	3.9204
C3	1.5406	2.4756		3.2995	1.5135	3.1683	1.2253	2.1553	2.1911	4.1259	3.0010	3.9204	2.1580	2.1502	2.1557
C4	2.5813	1.5135	3.2995		4.4193	2.4181	3.4747	2.6758	3.4501	1.0981	1.1041	1.1041	5.0513	4.2641	5.1579
C5	2.5813	3.2995	1.5135	4.4193		3.4747	2.4181	3.4501	2.6758	5.0513	4.2641	5.1579	1.0981	1.1041	1.1041
O6	2.4110	1.2253	3.1683	2.4181	3.4747		4.0386	3.2673	2.5775	2.5785	3.1645	3.0962	4.3031	2.7931	4.0703
O7	2.4110	3.1683	1.2253	3.4747	2.4181	4.0386		2.5775	3.2673	4.3031	2.7931	4.0703	2.5785	3.1645	3.0962
H8	1.1001	2.1911	2.1553	2.6758	3.4501	3.2673	2.5775		1.8159	3.7477	2.7006	2.6406	4.2843	3.7898	3.6836
H9	1.1001	2.1553	2.1911	3.4501	2.6758	2.5775	3.2673	1.8159		4.2843	3.7898	3.6836	3.7477	2.7006	2.6406
H10	3.5151	2.1580	4.1259	1.0981	5.0513	2.5785	4.3031	3.7477	4.2843		1.8131	1.7993	5.6074	4.7129	5.8749
H11	2.7436	2.1502	3.0010	1.1041	4.2641	3.1645	2.7931	2.7006	3.7898	1.8131		1.7700	4.7129	4.3345	5.0767
H12	2.9129	2.1557	3.9204	1.1041	5.1579	3.0962	4.0703	2.6406	3.6836	1.7993	1.7700		5.8749	5.0767	5.7516
H13	3.5151	4.1259	2.1580	5.0513	1.0981	4.3031	2.5785	4.2843	3.7477	5.6074	4.7129	5.8749		1.8131	1.7993
H14	2.7436	3.0010	2.1502	4.2641	1.1041	2.7931	3.1645	3.7898	2.7006	4.7129	4.3345	5.0767	1.8131		1.7700
H15	2.9129	3.9204	2.1557	5.1579	1.1041	4.0703	3.0962	3.6836	2.6406	5.8749	5.0767	5.7516	1.7993	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.381	C1	C2	O6	120.884
C1	C3	C5	115.381	C1	C3	O7	120.884
C2	C1	C3	106.921	C2	C1	H8	111.046
C2	C1	H9	108.254	C2	C4	H10	110.436
C2	C4	H11	109.462	C2	C4	H12	109.893
C3	C1	H8	108.254	C3	C1	H9	111.046
C3	C5	H13	110.436	C3	C5	H14	109.462
C3	C5	H15	109.893	C4	C2	O6	123.644
C5	C3	O7	123.644	H8	C1	H9	111.245
H10	C4	H11	110.835	H10	C4	H12	109.577
H11	C4	H12	106.562	H13	C5	H14	110.835
H13	C5	H15	109.577	H14	C5	H15	106.562

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBEPBE/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	-0.343
2	C	0.383
3	C	0.383
4	C	-0.435
5	C	-0.435
6	O	-0.395
7	O	-0.395
8	H	0.146
9	H	0.146
10	H	0.154
11	H	0.167
12	H	0.151
13	H	0.154
14	H	0.167
15	H	0.151

	x	y	z
x	9.487	-0.418	0.000
y	-0.418	10.082	0.000
z	0.000	0.000	7.084

<r²>	230.336
(<r²>)^1/2	15.177

All results from a given calculation for C5H8O2 (Acetylacetone)

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

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)