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	hartrees
Energy at 0K	-345.837409
Energy at 298.15K	-345.845877
HF Energy	-345.837409
Nuclear repulsion energy	297.501620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3043	5.25
2	A	3119	2989	3.38
3	A	3095	2965	1.78
4	A	3054	2926	0.43
5	A	1828	1751	21.21
6	A	1477	1415	11.51
7	A	1472	1410	13.32
8	A	1457	1396	6.85
9	A	1389	1331	6.42
10	A	1281	1227	20.25
11	A	1145	1097	1.28
12	A	1081	1035	0.77
13	A	942	903	0.90
14	A	798	765	0.11
15	A	631	604	1.53
16	A	492	471	6.28
17	A	322	308	0.87
18	A	168	161	0.00
19	A	143	137	0.95
20	A	58	55	8.48
21	B	3176	3043	6.43
22	B	3165	3033	4.33
23	B	3119	2988	0.03
24	B	3054	2926	1.42
25	B	1797	1722	390.94
26	B	1472	1410	0.63
27	B	1463	1402	27.59
28	B	1387	1329	97.90
29	B	1256	1203	136.34
30	B	1199	1148	152.36
31	B	1063	1018	5.72
32	B	996	954	1.35
33	B	901	863	21.88
34	B	818	783	10.62
35	B	552	528	26.92
36	B	503	482	1.59
37	B	408	391	2.49
38	B	168	161	0.09
39	B	50	48	12.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.997
C2	0.000	1.233	0.099
C3	0.000	-1.233	0.099
C4	-1.346	1.754	-0.305
C5	1.346	-1.754	-0.305
O6	1.036	1.720	-0.276
O7	-1.036	-1.720	-0.276
H8	-0.897	-0.031	1.612
H9	0.897	0.031	1.612
H10	-1.243	2.527	-1.061
H11	-1.968	0.935	-0.671
H12	-1.852	2.164	0.572
H13	1.243	-2.527	-1.061
H14	1.968	-0.935	-0.671
H15	1.852	-2.164	0.572

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5247	1.5247	2.5656	2.5656	2.3775	2.3775	1.0878	1.0878	3.4872	2.7435	2.8792	3.4872	2.7435	2.8792
C2	1.5247		2.4652	1.4992	3.3007	1.2052	3.1519	2.1653	2.1295	2.1364	2.1341	2.1259	4.1258	3.0271	3.8971
C3	1.5247	2.4652		3.3007	1.4992	3.1519	1.2052	2.1295	2.1653	4.1258	3.0271	3.8971	2.1364	2.1341	2.1259
C4	2.5656	1.4992	3.3007		4.4220	2.3832	3.4879	2.6572	3.4164	1.0861	1.0914	1.0922	5.0593	4.2833	5.1326
C5	2.5656	3.3007	1.4992	4.4220		3.4879	2.3832	3.4164	2.6572	5.0593	4.2833	5.1326	1.0861	1.0914	1.0922
O6	2.3775	1.2052	3.1519	2.3832	3.4879		4.0166	3.2197	2.5367	2.5417	3.1303	3.0424	4.3238	2.8413	4.0583
O7	2.3775	3.1519	1.2052	3.4879	2.3832	4.0166		2.5367	3.2197	4.3238	2.8413	4.0583	2.5417	3.1303	3.0424
H8	1.0878	2.1653	2.1295	2.6572	3.4164	3.2197	2.5367		1.7945	3.7153	2.7000	2.6094	4.2362	3.7726	3.6305
H9	1.0878	2.1295	2.1653	3.4164	2.6572	2.5367	3.2197	1.7945		4.2362	3.7726	3.6305	3.7153	2.7000	2.6094
H10	3.4872	2.1364	4.1258	1.0861	5.0593	2.5417	4.3238	3.7153	4.2362		1.7923	1.7804	5.6314	4.7372	5.8516
H11	2.7435	2.1341	3.0271	1.0914	4.2833	3.1303	2.8413	2.7000	3.7726	1.7923		1.7521	4.7372	4.3573	5.0730
H12	2.8792	2.1259	3.8971	1.0922	5.1326	3.0424	4.0583	2.6094	3.6305	1.7804	1.7521		5.8516	5.0730	5.6957
H13	3.4872	4.1258	2.1364	5.0593	1.0861	4.3238	2.5417	4.2362	3.7153	5.6314	4.7372	5.8516		1.7923	1.7804
H14	2.7435	3.0271	2.1341	4.2833	1.0914	2.8413	3.1303	3.7726	2.7000	4.7372	4.3573	5.0730	1.7923		1.7521
H15	2.8792	3.8971	2.1259	5.1326	1.0922	4.0583	3.0424	3.6305	2.6094	5.8516	5.0730	5.6957	1.7804	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.082	C1	C2	O6	120.682
C1	C3	C5	116.082	C1	C3	O7	120.682
C2	C1	C3	107.891	C2	C1	H8	110.849
C2	C1	H9	108.035	C2	C4	H10	110.436
C2	C4	H11	109.938	C2	C4	H12	109.231
C3	C1	H8	108.035	C3	C1	H9	110.849
C3	C5	H13	110.436	C3	C5	H14	109.938
C3	C5	H15	109.231	C4	C2	O6	123.211
C5	C3	O7	123.211	H8	C1	H9	111.144
H10	C4	H11	110.796	H10	C4	H12	109.638
H11	C4	H12	106.720	H13	C5	H14	110.796
H13	C5	H15	109.638	H14	C5	H15	106.720

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: mPW1PW91/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	-0.048
2	C	0.665
3	C	0.665
4	C	-0.605
5	C	-0.605
6	O	-0.849
7	O	-0.849
8	H	0.163
9	H	0.163
10	H	0.196
11	H	0.228
12	H	0.225
13	H	0.196
14	H	0.228
15	H	0.225

	x	y	z
x	10.702	-0.317	0.000
y	-0.317	10.915	0.000
z	0.000	0.000	8.273

<r²>	229.079
(<r²>)^1/2	15.135

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)