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	hartrees
Energy at 0K	-345.459843
Energy at 298.15K	-345.468131
HF Energy	-345.459843
Nuclear repulsion energy	295.129869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	3057	10.18
2	A	3030	2999	6.68
3	A	3009	2977	3.51
4	A	2969	2938	0.15
5	A	1752	1734	19.22
6	A	1440	1425	2.84
7	A	1436	1421	23.48
8	A	1422	1407	10.51
9	A	1344	1330	7.74
10	A	1237	1224	23.58
11	A	1110	1098	2.24
12	A	1042	1031	0.69
13	A	909	900	1.54
14	A	769	761	0.30
15	A	606	600	2.43
16	A	474	469	4.22
17	A	314	311	0.80
18	A	171	169	0.19
19	A	139	137	0.73
20	A	69	68	6.68
21	B	3090	3057	10.86
22	B	3079	3047	8.08
23	B	3030	2999	0.64
24	B	2969	2938	4.87
25	B	1723	1705	320.02
26	B	1435	1420	1.00
27	B	1433	1418	34.09
28	B	1343	1329	109.76
29	B	1195	1183	109.09
30	B	1147	1135	214.58
31	B	1025	1014	14.98
32	B	966	956	1.92
33	B	861	852	38.21
34	B	784	776	18.46
35	B	532	527	26.32
36	B	485	480	0.78
37	B	400	396	1.05
38	B	172	170	0.61
39	B	46	45	9.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.017
C2	0.000	1.239	0.104
C3	0.000	-1.239	0.104
C4	-1.366	1.747	-0.299
C5	1.366	-1.747	-0.299
O6	1.045	1.723	-0.297
O7	-1.045	-1.723	-0.297
H8	-0.905	-0.033	1.640
H9	0.905	0.033	1.640
H10	-1.276	2.508	-1.083
H11	-1.993	0.907	-0.642
H12	-1.879	2.182	0.576
H13	1.276	-2.508	-1.083
H14	1.993	-0.907	-0.642
H15	1.879	-2.182	0.576

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5395	1.5395	2.5786	2.5786	2.4056	2.4056	1.0990	1.0990	3.5118	2.7479	2.9130	3.5118	2.7479	2.9130
C2	1.5395		2.4783	1.5118	3.3081	1.2191	3.1665	2.1903	2.1523	2.1561	2.1540	2.1543	4.1328	3.0228	3.9314
C3	1.5395	2.4783		3.3081	1.5118	3.1665	1.2191	2.1523	2.1903	4.1328	3.0228	3.9314	2.1561	2.1540	2.1543
C4	2.5786	1.5118	3.3081		4.4347	2.4108	3.4846	2.6719	3.4426	1.0969	1.1027	1.1032	5.0695	4.2949	5.1698
C5	2.5786	3.3081	1.5118	4.4347		3.4846	2.4108	3.4426	2.6719	5.0695	4.2949	5.1698	1.0969	1.1027	1.1032
O6	2.4056	1.2191	3.1665	2.4108	3.4846		4.0301	3.2614	2.5738	2.5735	3.1645	3.0852	4.3099	2.8175	4.0872
O7	2.4056	3.1665	1.2191	3.4846	2.4108	4.0301		2.5738	3.2614	4.3099	2.8175	4.0872	2.5735	3.1645	3.0852
H8	1.0990	2.1903	2.1523	2.6719	3.4426	3.2614	2.5738		1.8113	3.7434	2.6977	2.6435	4.2777	3.7911	3.6740
H9	1.0990	2.1523	2.1903	3.4426	2.6719	2.5738	3.2614	1.8113		4.2777	3.7911	3.6740	3.7434	2.6977	2.6435
H10	3.5118	2.1561	4.1328	1.0969	5.0695	2.5735	4.3099	3.7434	4.2777		1.8084	1.7949	5.6282	4.7487	5.8909
H11	2.7479	2.1540	3.0228	1.1027	4.2949	3.1645	2.8175	2.6977	3.7911	1.8084		1.7666	4.7487	4.3800	5.1009
H12	2.9130	2.1543	3.9314	1.1032	5.1698	3.0852	4.0872	2.6435	3.6740	1.7949	1.7666		5.8909	5.1009	5.7586
H13	3.5118	4.1328	2.1561	5.0695	1.0969	4.3099	2.5735	4.2777	3.7434	5.6282	4.7487	5.8909		1.8084	1.7949
H14	2.7479	3.0228	2.1540	4.2949	1.1027	2.8175	3.1645	3.7911	2.6977	4.7487	4.3800	5.1009	1.8084		1.7666
H15	2.9130	3.9314	2.1543	5.1698	1.1032	4.0872	3.0852	3.6740	2.6435	5.8909	5.1009	5.7586	1.7949	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.359	C1	C2	O6	120.960
C1	C3	C5	115.359	C1	C3	O7	120.960
C2	C1	C3	107.207	C2	C1	H8	111.132
C2	C1	H9	108.161	C2	C4	H10	110.473
C2	C4	H11	109.964	C2	C4	H12	109.960
C3	C1	H8	108.161	C3	C1	H9	111.132
C3	C5	H13	110.473	C3	C5	H14	109.964
C3	C5	H15	109.960	C4	C2	O6	123.613
C5	C3	O7	123.613	H8	C1	H9	110.996
H10	C4	H11	110.596	H10	C4	H12	109.339
H11	C4	H12	106.426	H13	C5	H14	110.596
H13	C5	H15	109.339	H14	C5	H15	106.426

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.595
2	C	0.286
3	C	0.286
4	C	-0.714
5	C	-0.714
6	O	-0.259
7	O	-0.259
8	H	0.247
9	H	0.247
10	H	0.243
11	H	0.252
12	H	0.241
13	H	0.243
14	H	0.252
15	H	0.241

	x	y	z
x	10.045	-0.624	0.000
y	-0.624	10.638	0.000
z	0.000	0.000	7.574

<r²>	231.187
(<r²>)^1/2	15.205

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)