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	hartrees
Energy at 0K	-345.556666
Energy at 298.15K	-345.565144
HF Energy	-345.556666
Nuclear repulsion energy	297.703130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3049	5.27
2	A	3113	2994	3.05
3	A	3088	2970	1.72
4	A	3048	2932	0.39
5	A	1825	1755	21.41
6	A	1471	1415	10.41
7	A	1465	1409	15.71
8	A	1451	1396	6.58
9	A	1385	1332	6.91
10	A	1278	1229	19.80
11	A	1142	1098	1.13
12	A	1077	1036	0.78
13	A	940	905	0.85
14	A	799	768	0.12
15	A	630	606	1.55
16	A	492	473	6.21
17	A	323	310	0.91
18	A	170	163	0.00
19	A	143	138	0.90
20	A	60	58	8.44
21	B	3170	3049	6.26
22	B	3160	3039	4.22
23	B	3113	2994	0.02
24	B	3048	2932	1.41
25	B	1795	1726	389.95
26	B	1465	1409	0.46
27	B	1457	1401	27.67
28	B	1382	1329	103.05
29	B	1250	1203	145.38
30	B	1196	1151	142.97
31	B	1060	1020	5.46
32	B	992	954	1.32
33	B	899	865	21.21
34	B	819	788	10.78
35	B	551	530	26.98
36	B	502	483	1.39
37	B	410	394	2.52
38	B	170	163	0.11
39	B	51	49	12.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.001
C2	0.000	1.230	0.100
C3	0.000	-1.230	0.100
C4	-1.347	1.746	-0.305
C5	1.347	-1.746	-0.305
O6	1.037	1.715	-0.279
O7	-1.037	-1.715	-0.279
H8	-0.898	-0.031	1.616
H9	0.898	0.031	1.616
H10	-1.245	2.519	-1.063
H11	-1.965	0.923	-0.670
H12	-1.856	2.155	0.572
H13	1.245	-2.519	-1.063
H14	1.965	-0.923	-0.670
H15	1.856	-2.155	0.572

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5241	1.5241	2.5630	2.5630	2.3776	2.3776	1.0890	1.0890	3.4866	2.7400	2.8760	3.4866	2.7400	2.8760
C2	1.5241		2.4592	1.4984	3.2916	1.2058	3.1447	2.1664	2.1305	2.1371	2.1332	2.1265	4.1180	3.0150	3.8886
C3	1.5241	2.4592		3.2916	1.4984	3.1447	1.2058	2.1305	2.1664	4.1180	3.0150	3.8886	2.1371	2.1332	2.1265
C4	2.5630	1.4984	3.2916		4.4107	2.3838	3.4753	2.6554	3.4163	1.0872	1.0928	1.0933	5.0486	4.2695	5.1230
C5	2.5630	3.2916	1.4984	4.4107		3.4753	2.3838	3.4163	2.6554	5.0486	4.2695	5.1230	1.0872	1.0928	1.0933
O6	2.3776	1.2058	3.1447	2.3838	3.4753		4.0079	3.2222	2.5384	2.5435	3.1294	3.0468	4.3113	2.8239	4.0462
O7	2.3776	3.1447	1.2058	3.4753	2.3838	4.0079		2.5384	3.2222	4.3113	2.8239	4.0462	2.5435	3.1294	3.0468
H8	1.0890	2.1664	2.1305	2.6554	3.4163	3.2222	2.5384		1.7974	3.7150	2.6975	2.6050	4.2379	3.7711	3.6308
H9	1.0890	2.1305	2.1664	3.4163	2.6554	2.5384	3.2222	1.7974		4.2379	3.7711	3.6308	3.7150	2.6975	2.6050
H10	3.4866	2.1371	4.1180	1.0872	5.0486	2.5435	4.3113	3.7150	4.2379		1.7946	1.7828	5.6205	4.7234	5.8427
H11	2.7400	2.1332	3.0150	1.0928	4.2695	3.1294	2.8239	2.6975	3.7711	1.7946		1.7533	4.7234	4.3425	5.0613
H12	2.8760	2.1265	3.8886	1.0933	5.1230	3.0468	4.0462	2.6050	3.6308	1.7828	1.7533		5.8427	5.0613	5.6876
H13	3.4866	4.1180	2.1371	5.0486	1.0872	4.3113	2.5435	4.2379	3.7150	5.6205	4.7234	5.8427		1.7946	1.7828
H14	2.7400	3.0150	2.1332	4.2695	1.0928	2.8239	3.1294	3.7711	2.6975	4.7234	4.3425	5.0613	1.7946		1.7533
H15	2.8760	3.8886	2.1265	5.1230	1.0933	4.0462	3.0468	3.6308	2.6050	5.8427	5.0613	5.6876	1.7828	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.983	C1	C2	O6	120.697
C1	C3	C5	115.983	C1	C3	O7	120.697
C2	C1	C3	107.567	C2	C1	H8	110.906
C2	C1	H9	108.088	C2	C4	H10	110.481
C2	C4	H11	109.837	C2	C4	H12	109.273
C3	C1	H8	108.088	C3	C1	H9	110.906
C3	C5	H13	110.481	C3	C5	H14	109.837
C3	C5	H15	109.273	C4	C2	O6	123.288
C5	C3	O7	123.288	H8	C1	H9	111.236
H10	C4	H11	110.822	H10	C4	H12	109.694
H11	C4	H12	106.648	H13	C5	H14	110.822
H13	C5	H15	109.694	H14	C5	H15	106.648

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.040
2	C	0.619
3	C	0.619
4	C	-0.662
5	C	-0.662
6	O	-0.806
7	O	-0.806
8	H	0.170
9	H	0.170
10	H	0.217
11	H	0.244
12	H	0.237
13	H	0.217
14	H	0.244
15	H	0.237

	x	y	z
x	10.766	-0.335	0.000
y	-0.335	10.980	0.000
z	0.000	0.000	8.333

<r²>	228.436
(<r²>)^1/2	15.114

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)