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	hartrees
Energy at 0K	-345.673443
Energy at 298.15K	-345.681842
HF Energy	-345.673443
Nuclear repulsion energy	296.222980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3053	6.04
2	A	3128	2998	4.51
3	A	3095	2966	2.22
4	A	3055	2928	0.28
5	A	1841	1765	19.35
6	A	1481	1420	14.86
7	A	1478	1416	10.53
8	A	1464	1403	7.88
9	A	1392	1334	7.75
10	A	1276	1223	26.55
11	A	1143	1096	1.94
12	A	1075	1030	1.01
13	A	940	901	0.63
14	A	793	760	0.14
15	A	624	598	1.60
16	A	486	466	6.05
17	A	321	308	0.84
18	A	173	166	0.17
19	A	141	135	0.91
20	A	60	58	7.47
21	B	3186	3053	6.30
22	B	3170	3038	4.97
23	B	3128	2998	0.32
24	B	3055	2928	2.55
25	B	1814	1739	311.46
26	B	1478	1417	1.54
27	B	1471	1410	23.40
28	B	1391	1333	106.89
29	B	1252	1200	146.95
30	B	1193	1143	156.63
31	B	1059	1015	5.58
32	B	994	952	0.80
33	B	896	859	19.76
34	B	812	778	9.39
35	B	545	522	26.76
36	B	499	478	0.80
37	B	408	391	1.44
38	B	173	165	0.60
39	B	42	41	10.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.009
C2	0.000	1.236	0.103
C3	0.000	-1.236	0.103
C4	-1.356	1.751	-0.305
C5	1.356	-1.751	-0.305
O6	1.043	1.721	-0.284
O7	-1.043	-1.721	-0.284
H8	-0.900	-0.032	1.628
H9	0.900	0.032	1.628
H10	-1.253	2.515	-1.077
H11	-1.977	0.921	-0.661
H12	-1.866	2.178	0.566
H13	1.253	-2.515	-1.077
H14	1.977	-0.921	-0.661
H15	1.866	-2.178	0.566

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5319	1.5319	2.5750	2.5750	2.3915	2.3915	1.0926	1.0926	3.4992	2.7466	2.9019	3.4992	2.7466	2.9019
C2	1.5319		2.4715	1.5069	3.3054	1.2137	3.1587	2.1772	2.1407	2.1447	2.1425	2.1412	4.1267	3.0239	3.9178
C3	1.5319	2.4715		3.3054	1.5069	3.1587	1.2137	2.1407	2.1772	4.1267	3.0239	3.9178	2.1447	2.1425	2.1412
C4	2.5750	1.5069	3.3054		4.4291	2.3992	3.4856	2.6689	3.4320	1.0906	1.0956	1.0964	5.0596	4.2864	5.1552
C5	2.5750	3.3054	1.5069	4.4291		3.4856	2.3992	3.4320	2.6689	5.0596	4.2864	5.1552	1.0906	1.0956	1.0964
O6	2.3915	1.2137	3.1587	2.3992	3.4856		4.0240	3.2404	2.5549	2.5559	3.1463	3.0653	4.3139	2.8272	4.0740
O7	2.3915	3.1587	1.2137	3.4856	2.3992	4.0240		2.5549	3.2404	4.3139	2.8272	4.0740	2.5559	3.1463	3.0653
H8	1.0926	2.1772	2.1407	2.6689	3.4320	3.2404	2.5549		1.8004	3.7317	2.7032	2.6351	4.2562	3.7819	3.6581
H9	1.0926	2.1407	2.1772	3.4320	2.6689	2.5549	3.2404	1.8004		4.2562	3.7819	3.6581	3.7317	2.7032	2.6351
H10	3.4992	2.1447	4.1267	1.0906	5.0596	2.5559	4.3139	3.7317	4.2562		1.7986	1.7858	5.6195	4.7341	5.8695
H11	2.7466	2.1425	3.0239	1.0956	4.2864	3.1463	2.8272	2.7032	3.7819	1.7986		1.7599	4.7341	4.3615	5.0870
H12	2.9019	2.1412	3.9178	1.0964	5.1552	3.0653	4.0740	2.6351	3.6581	1.7858	1.7599		5.8695	5.0870	5.7360
H13	3.4992	4.1267	2.1447	5.0596	1.0906	4.3139	2.5559	4.2562	3.7317	5.6195	4.7341	5.8695		1.7986	1.7858
H14	2.7466	3.0239	2.1425	4.2864	1.0956	2.8272	3.1463	3.7819	2.7032	4.7341	4.3615	5.0870	1.7986		1.7599
H15	2.9019	3.9178	2.1412	5.1552	1.0964	4.0740	3.0653	3.6581	2.6351	5.8695	5.0870	5.7360	1.7858	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.851	C1	C2	O6	120.722
C1	C3	C5	115.851	C1	C3	O7	120.722
C2	C1	C3	107.548	C2	C1	H8	111.004
C2	C1	H9	108.140	C2	C4	H10	110.288
C2	C4	H11	109.813	C2	C4	H12	109.658
C3	C1	H8	108.140	C3	C1	H9	111.004
C3	C5	H13	110.288	C3	C5	H14	109.813
C3	C5	H15	109.658	C4	C2	O6	123.377
C5	C3	O7	123.377	H8	C1	H9	110.965
H10	C4	H11	110.719	H10	C4	H12	109.484
H11	C4	H12	106.812	H13	C5	H14	110.719
H13	C5	H15	109.484	H14	C5	H15	106.812

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3PW91/6-31G**

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	-0.380
2	C	0.417
3	C	0.417
4	C	-0.466
5	C	-0.466
6	O	-0.428
7	O	-0.428
8	H	0.163
9	H	0.163
10	H	0.166
11	H	0.178
12	H	0.160
13	H	0.166
14	H	0.178
15	H	0.160

	x	y	z
x	9.118	-0.247	0.000
y	-0.247	9.237	0.000
z	0.000	0.000	6.872

<r²>	229.609
(<r²>)^1/2	15.153

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)