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	hartrees
Energy at 0K	-345.662822
Energy at 298.15K	-345.671230
HF Energy	-345.662822
Nuclear repulsion energy	296.051668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3049	6.57
2	A	3129	2993	4.88
3	A	3099	2965	2.31
4	A	3060	2927	0.35
5	A	1843	1763	19.71
6	A	1498	1433	8.56
7	A	1495	1430	16.68
8	A	1481	1417	7.96
9	A	1408	1347	7.00
10	A	1285	1230	27.58
11	A	1153	1103	2.12
12	A	1084	1037	1.12
13	A	947	906	0.71
14	A	796	762	0.15
15	A	626	599	1.57
16	A	487	466	6.06
17	A	321	307	0.82
18	A	172	165	0.16
19	A	143	136	0.94
20	A	60	58	7.40
21	B	3186	3048	7.21
22	B	3169	3032	5.65
23	B	3128	2993	0.48
24	B	3059	2927	2.75
25	B	1816	1737	310.37
26	B	1495	1430	1.40
27	B	1489	1425	25.93
28	B	1407	1346	101.23
29	B	1263	1209	133.17
30	B	1201	1149	174.03
31	B	1067	1021	6.69
32	B	1004	961	0.77
33	B	902	863	20.84
34	B	814	779	9.76
35	B	546	523	26.58
36	B	500	478	0.83
37	B	409	391	1.36
38	B	172	165	0.57
39	B	48	46	10.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.007
C2	0.000	1.237	0.103
C3	0.000	-1.237	0.103
C4	-1.357	1.755	-0.301
C5	1.357	-1.755	-0.301
O6	1.043	1.720	-0.288
O7	-1.043	-1.720	-0.288
H8	-0.900	-0.031	1.628
H9	0.900	0.031	1.628
H10	-1.256	2.521	-1.072
H11	-1.981	0.928	-0.659
H12	-1.866	2.182	0.573
H13	1.256	-2.521	-1.072
H14	1.981	-0.928	-0.659
H15	1.866	-2.182	0.573

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5324	1.5324	2.5758	2.5758	2.3922	2.3922	1.0934	1.0934	3.5014	2.7503	2.9036	3.5014	2.7503	2.9036
C2	1.5324		2.4734	1.5078	3.3100	1.2136	3.1593	2.1781	2.1425	2.1467	2.1451	2.1440	4.1329	3.0316	3.9229
C3	1.5324	2.4734		3.3100	1.5078	3.1593	1.2136	2.1425	2.1781	4.1329	3.0316	3.9229	2.1467	2.1451	2.1440
C4	2.5758	1.5078	3.3100		4.4374	2.4000	3.4894	2.6687	3.4333	1.0917	1.0967	1.0975	5.0708	4.2978	5.1626
C5	2.5758	3.3100	1.5078	4.4374		3.4894	2.4000	3.4333	2.6687	5.0708	4.2978	5.1626	1.0917	1.0967	1.0975
O6	2.3922	1.2136	3.1593	2.4000	3.4894		4.0225	3.2417	2.5580	2.5578	3.1479	3.0683	4.3185	2.8335	4.0794
O7	2.3922	3.1593	1.2136	3.4894	2.4000	4.0225		2.5580	3.2417	4.3185	2.8335	4.0794	2.5578	3.1479	3.0683
H8	1.0934	2.1781	2.1425	2.6687	3.4333	3.2417	2.5580		1.8002	3.7328	2.7059	2.6352	4.2592	3.7863	3.6590
H9	1.0934	2.1425	2.1781	3.4333	2.6687	2.5580	3.2417	1.8002		4.2592	3.7863	3.6590	3.7328	2.7059	2.6352
H10	3.5014	2.1467	4.1329	1.0917	5.0708	2.5578	4.3185	3.7328	4.2592		1.7989	1.7869	5.6340	4.7485	5.8800
H11	2.7503	2.1451	3.0316	1.0967	4.2978	3.1479	2.8335	2.7059	3.7863	1.7989		1.7618	4.7485	4.3754	5.0979
H12	2.9036	2.1440	3.9229	1.0975	5.1626	3.0683	4.0794	2.6352	3.6590	1.7869	1.7618		5.8800	5.0979	5.7419
H13	3.5014	4.1329	2.1467	5.0708	1.0917	4.3185	2.5578	4.2592	3.7328	5.6340	4.7485	5.8800		1.7989	1.7869
H14	2.7503	3.0316	2.1451	4.2978	1.0967	2.8335	3.1479	3.7863	2.7059	4.7485	4.3754	5.0979	1.7989		1.7618
H15	2.9036	3.9229	2.1440	5.1626	1.0975	4.0794	3.0683	3.6590	2.6352	5.8800	5.0979	5.7419	1.7869	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.822	C1	C2	O6	120.746
C1	C3	C5	115.822	C1	C3	O7	120.746
C2	C1	C3	107.615	C2	C1	H8	110.988
C2	C1	H9	108.200	C2	C4	H10	110.319
C2	C4	H11	109.890	C2	C4	H12	109.750
C3	C1	H8	108.200	C3	C1	H9	110.988
C3	C5	H13	110.319	C3	C5	H14	109.890
C3	C5	H15	109.750	C4	C2	O6	123.383
C5	C3	O7	123.383	H8	C1	H9	110.813
H10	C4	H11	110.577	H10	C4	H12	109.422
H11	C4	H12	106.817	H13	C5	H14	110.577
H13	C5	H15	109.422	H14	C5	H15	106.817

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	-0.485
2	C	0.446
3	C	0.446
4	C	-0.603
5	C	-0.603
6	O	-0.427
7	O	-0.427
8	H	0.204
9	H	0.204
10	H	0.207
11	H	0.218
12	H	0.199
13	H	0.207
14	H	0.218
15	H	0.199

	x	y	z
x	9.035	-0.232	0.000
y	-0.232	9.162	0.000
z	0.000	0.000	6.795

<r²>	229.985
(<r²>)^1/2	15.165

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)