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	hartrees
Energy at 0K	-345.816046
Energy at 298.15K	-345.824371
HF Energy	-345.816046
Nuclear repulsion energy	295.499453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3042	9.64
2	A	3110	2982	8.34
3	A	3086	2958	3.95
4	A	3044	2919	0.34
5	A	1806	1732	18.10
6	A	1499	1438	14.19
7	A	1496	1435	4.61
8	A	1482	1421	6.31
9	A	1400	1343	5.27
10	A	1273	1220	28.04
11	A	1145	1097	1.60
12	A	1075	1030	0.32
13	A	936	897	1.37
14	A	783	750	0.17
15	A	615	590	1.54
16	A	476	456	6.17
17	A	312	299	0.69
18	A	171	164	0.15
19	A	137	131	0.88
20	A	63	60	7.18
21	B	3173	3042	10.60
22	B	3160	3029	8.15
23	B	3110	2981	1.44
24	B	3044	2918	5.50
25	B	1778	1704	296.02
26	B	1498	1436	1.82
27	B	1491	1430	23.45
28	B	1401	1343	75.90
29	B	1244	1192	104.91
30	B	1187	1138	195.83
31	B	1061	1018	11.47
32	B	997	956	1.31
33	B	890	853	28.38
34	B	796	763	12.55
35	B	532	510	26.90
36	B	488	468	0.66
37	B	396	379	1.12
38	B	171	164	0.50
39	B	40	39	10.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.019
C2	0.000	1.237	0.106
C3	0.000	-1.237	0.106
C4	-1.361	1.750	-0.308
C5	1.361	-1.750	-0.308
O6	1.048	1.720	-0.287
O7	-1.048	-1.720	-0.287
H8	-0.901	-0.031	1.635
H9	0.901	0.031	1.635
H10	-1.257	2.511	-1.083
H11	-1.977	0.916	-0.662
H12	-1.873	2.179	0.562
H13	1.257	-2.511	-1.083
H14	1.977	-0.916	-0.662
H15	1.873	-2.179	0.562

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5369	1.5369	2.5837	2.5837	2.4005	2.4005	1.0922	1.0922	3.5069	2.7518	2.9096	3.5069	2.7518	2.9096
C2	1.5369		2.4735	1.5124	3.3086	1.2193	3.1618	2.1810	2.1459	2.1484	2.1452	2.1456	4.1274	3.0224	3.9223
C3	1.5369	2.4735		3.3086	1.5124	3.1618	1.2193	2.1459	2.1810	4.1274	3.0224	3.9223	2.1484	2.1452	2.1456
C4	2.5837	1.5124	3.3086		4.4343	2.4092	3.4848	2.6760	3.4423	1.0904	1.0958	1.0966	5.0605	4.2871	5.1629
C5	2.5837	3.3086	1.5124	4.4343		3.4848	2.4092	3.4423	2.6760	5.0605	4.2871	5.1629	1.0904	1.0958	1.0966
O6	2.4005	1.2193	3.1618	2.4092	3.4848		4.0287	3.2496	2.5636	2.5632	3.1526	3.0761	4.3101	2.8205	4.0752
O7	2.4005	3.1618	1.2193	3.4848	2.4092	4.0287		2.5636	3.2496	4.3101	2.8205	4.0752	2.5632	3.1526	3.0761
H8	1.0922	2.1810	2.1459	2.6760	3.4423	3.2496	2.5636		1.8027	3.7381	2.7080	2.6424	4.2654	3.7874	3.6691
H9	1.0922	2.1459	2.1810	3.4423	2.6760	2.5636	3.2496	1.8027		4.2654	3.7874	3.6691	3.7381	2.7080	2.6424
H10	3.5069	2.1484	4.1274	1.0904	5.0605	2.5632	4.3101	3.7381	4.2654		1.7994	1.7870	5.6153	4.7308	5.8732
H11	2.7518	2.1452	3.0224	1.0958	4.2871	3.1526	2.8205	2.7080	3.7874	1.7994		1.7616	4.7308	4.3584	5.0895
H12	2.9096	2.1456	3.9223	1.0966	5.1629	3.0761	4.0752	2.6424	3.6691	1.7870	1.7616		5.8732	5.0895	5.7470
H13	3.5069	4.1274	2.1484	5.0605	1.0904	4.3101	2.5632	4.2654	3.7381	5.6153	4.7308	5.8732		1.7994	1.7870
H14	2.7518	3.0224	2.1452	4.2871	1.0958	2.8205	3.1526	3.7874	2.7080	4.7308	4.3584	5.0895	1.7994		1.7616
H15	2.9096	3.9223	2.1456	5.1629	1.0966	4.0752	3.0761	3.6691	2.6424	5.8732	5.0895	5.7470	1.7870	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.839	C1	C2	O6	120.699
C1	C3	C5	115.839	C1	C3	O7	120.699
C2	C1	C3	107.165	C2	C1	H8	110.976
C2	C1	H9	108.220	C2	C4	H10	110.212
C2	C4	H11	109.635	C2	C4	H12	109.620
C3	C1	H8	108.220	C3	C1	H9	110.976
C3	C5	H13	110.212	C3	C5	H14	109.635
C3	C5	H15	109.620	C4	C2	O6	123.399
C5	C3	O7	123.399	H8	C1	H9	111.220
H10	C4	H11	110.788	H10	C4	H12	109.592
H11	C4	H12	106.933	H13	C5	H14	110.788
H13	C5	H15	109.592	H14	C5	H15	106.933

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: TPSSh/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	-0.363
2	C	0.416
3	C	0.416
4	C	-0.438
5	C	-0.438
6	O	-0.430
7	O	-0.430
8	H	0.157
9	H	0.157
10	H	0.158
11	H	0.168
12	H	0.151
13	H	0.158
14	H	0.168
15	H	0.151

	x	y	z
x	9.233	-0.284	0.000
y	-0.284	9.506	0.000
z	0.000	0.000	6.946

<r²>	230.270
(<r²>)^1/2	15.175

All results from a given calculation for C5H8O2 (Acetylacetone)

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

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)