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	hartrees
Energy at 0K	-345.517961
Energy at 298.15K	-345.526419
HF Energy	-345.517961
Nuclear repulsion energy	297.331663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3050	5.30
2	A	3122	2996	3.48
3	A	3096	2971	1.65
4	A	3054	2930	0.39
5	A	1836	1762	22.01
6	A	1474	1415	9.36
7	A	1468	1409	21.79
8	A	1456	1397	7.91
9	A	1390	1334	6.93
10	A	1282	1231	23.16
11	A	1147	1101	1.56
12	A	1078	1035	0.84
13	A	943	905	0.72
14	A	799	767	0.14
15	A	629	603	1.52
16	A	496	476	6.05
17	A	325	312	0.90
18	A	164	157	0.01
19	A	144	138	1.17
20	A	58	55	8.40
21	B	3178	3050	5.93
22	B	3169	3041	4.14
23	B	3122	2996	0.05
24	B	3053	2930	1.35
25	B	1806	1733	377.20
26	B	1468	1408	0.70
27	B	1462	1403	28.77
28	B	1387	1331	111.47
29	B	1258	1208	145.86
30	B	1199	1151	156.32
31	B	1062	1019	5.35
32	B	994	954	1.20
33	B	901	864	20.47
34	B	820	787	9.96
35	B	556	533	24.92
36	B	505	484	1.15
37	B	413	396	1.92
38	B	163	156	0.22
39	B	49	47	12.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.999
C2	0.000	1.232	0.099
C3	0.000	-1.232	0.099
C4	-1.349	1.752	-0.302
C5	1.349	-1.752	-0.302
O6	1.036	1.718	-0.281
O7	-1.036	-1.718	-0.281
H8	-0.899	-0.030	1.616
H9	0.899	0.030	1.616
H10	-1.247	2.518	-1.068
H11	-1.978	0.930	-0.656
H12	-1.848	2.176	0.575
H13	1.247	-2.518	-1.068
H14	1.978	-0.930	-0.656
H15	1.848	-2.176	0.575

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5256	1.5256	2.5651	2.5651	2.3800	2.3800	1.0904	1.0904	3.4884	2.7414	2.8862	3.4884	2.7414	2.8862
C2	1.5256		2.4637	1.5000	3.2988	1.2063	3.1497	2.1682	2.1336	2.1382	2.1383	2.1292	4.1205	3.0256	3.9059
C3	1.5256	2.4637		3.2988	1.5000	3.1497	1.2063	2.1336	2.1682	4.1205	3.0256	3.9059	2.1382	2.1383	2.1292
C4	2.5651	1.5000	3.2988		4.4217	2.3855	3.4839	2.6562	3.4193	1.0886	1.0939	1.0947	5.0553	4.2874	5.1397
C5	2.5651	3.2988	1.5000	4.4217		3.4839	2.3855	3.4193	2.6562	5.0553	4.2874	5.1397	1.0886	1.0939	1.0947
O6	2.3800	1.2063	3.1497	2.3855	3.4839		4.0130	3.2248	2.5429	2.5444	3.1379	3.0435	4.3137	2.8352	4.0690
O7	2.3800	3.1497	1.2063	3.4839	2.3855	4.0130		2.5429	3.2248	4.3137	2.8352	4.0690	2.5444	3.1379	3.0435
H8	1.0904	2.1682	2.1336	2.6562	3.4193	3.2248	2.5429		1.7984	3.7175	2.6923	2.6177	4.2424	3.7742	3.6376
H9	1.0904	2.1336	2.1682	3.4193	2.6562	2.5429	3.2248	1.7984		4.2424	3.7742	3.6376	3.7175	2.6923	2.6177
H10	3.4884	2.1382	4.1205	1.0886	5.0553	2.5444	4.3137	3.7175	4.2424		1.7959	1.7831	5.6195	4.7387	5.8579
H11	2.7414	2.1383	3.0256	1.0939	4.2874	3.1379	2.8352	2.6923	3.7742	1.7959		1.7568	4.7387	4.3706	5.0793
H12	2.8862	2.1292	3.9059	1.0947	5.1397	3.0435	4.0690	2.6177	3.6376	1.7831	1.7568		5.8579	5.0793	5.7099
H13	3.4884	4.1205	2.1382	5.0553	1.0886	4.3137	2.5444	4.2424	3.7175	5.6195	4.7387	5.8579		1.7959	1.7831
H14	2.7414	3.0256	2.1383	4.2874	1.0939	2.8352	3.1379	3.7742	2.6923	4.7387	4.3706	5.0793	1.7959		1.7568
H15	2.8862	3.9059	2.1292	5.1397	1.0947	4.0690	3.0435	3.6376	2.6177	5.8579	5.0793	5.7099	1.7831	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.946	C1	C2	O6	120.752
C1	C3	C5	115.946	C1	C3	O7	120.752
C2	C1	C3	107.696	C2	C1	H8	110.860
C2	C1	H9	108.141	C2	C4	H10	110.370
C2	C4	H11	110.062	C2	C4	H12	109.297
C3	C1	H8	108.141	C3	C1	H9	110.860
C3	C5	H13	110.370	C3	C5	H14	110.062
C3	C5	H15	109.297	C4	C2	O6	123.275
C5	C3	O7	123.275	H8	C1	H9	111.099
H10	C4	H11	110.743	H10	C4	H12	109.513
H11	C4	H12	106.779	H13	C5	H14	110.743
H13	C5	H15	109.513	H14	C5	H15	106.779

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBE1PBE/TZVP

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	-0.247
2	C	0.148
3	C	0.148
4	C	-0.396
5	C	-0.396
6	O	-0.251
7	O	-0.251
8	H	0.162
9	H	0.162
10	H	0.154
11	H	0.163
12	H	0.142
13	H	0.154
14	H	0.163
15	H	0.142

	x	y	z
x	10.066	-0.205	0.000
y	-0.205	10.120	0.000
z	0.000	0.000	7.678

<r²>	229.168
(<r²>)^1/2	15.138

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)