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	hartrees
Energy at 0K	-345.526061
Energy at 298.15K	-345.534528
HF Energy	-345.526061
Nuclear repulsion energy	297.650724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3049	5.00
2	A	3114	2994	2.90
3	A	3090	2971	1.58
4	A	3048	2931	0.40
5	A	1828	1758	21.21
6	A	1470	1413	11.04
7	A	1464	1407	15.23
8	A	1450	1394	6.64
9	A	1383	1330	7.18
10	A	1278	1229	19.50
11	A	1141	1097	1.14
12	A	1077	1035	0.77
13	A	940	904	0.77
14	A	799	768	0.11
15	A	630	605	1.56
16	A	492	473	6.21
17	A	321	309	0.90
18	A	168	162	0.00
19	A	143	137	0.91
20	A	59	57	8.44
21	B	3171	3049	5.95
22	B	3162	3040	4.05
23	B	3114	2994	0.01
24	B	3048	2931	1.28
25	B	1798	1729	389.82
26	B	1464	1407	0.49
27	B	1455	1399	27.62
28	B	1380	1327	104.67
29	B	1250	1202	151.06
30	B	1196	1150	136.11
31	B	1059	1018	5.01
32	B	991	953	1.32
33	B	900	865	20.24
34	B	820	788	10.29
35	B	550	529	26.99
36	B	502	483	1.42
37	B	408	393	2.55
38	B	168	162	0.11
39	B	51	49	12.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.000
C2	0.000	1.230	0.100
C3	0.000	-1.230	0.100
C4	-1.347	1.747	-0.306
C5	1.347	-1.747	-0.306
O6	1.037	1.716	-0.277
O7	-1.037	-1.716	-0.277
H8	-0.899	-0.031	1.616
H9	0.899	0.031	1.616
H10	-1.245	2.518	-1.065
H11	-1.966	0.923	-0.670
H12	-1.855	2.158	0.571
H13	1.245	-2.518	-1.065
H14	1.966	-0.923	-0.670
H15	1.855	-2.158	0.571

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5241	1.5241	2.5635	2.5635	2.3777	2.3777	1.0893	1.0893	3.4870	2.7400	2.8775	3.4870	2.7400	2.8775
C2	1.5241		2.4597	1.4987	3.2921	1.2059	3.1461	2.1665	2.1307	2.1373	2.1339	2.1265	4.1179	3.0154	3.8905
C3	1.5241	2.4597		3.2921	1.4987	3.1461	1.2059	2.1307	2.1665	4.1179	3.0154	3.8905	2.1373	2.1339	2.1265
C4	2.5635	1.4987	3.2921		4.4110	2.3840	3.4769	2.6560	3.4171	1.0876	1.0930	1.0937	5.0479	4.2700	5.1246
C5	2.5635	3.2921	1.4987	4.4110		3.4769	2.3840	3.4171	2.6560	5.0479	4.2700	5.1246	1.0876	1.0930	1.0937
O6	2.3777	1.2059	3.1461	2.3840	3.4769		4.0105	3.2221	2.5379	2.5434	3.1309	3.0454	4.3125	2.8254	4.0492
O7	2.3777	3.1461	1.2059	3.4769	2.3840	4.0105		2.5379	3.2221	4.3125	2.8254	4.0492	2.5434	3.1309	3.0454
H8	1.0893	2.1665	2.1307	2.6560	3.4171	3.2221	2.5379		1.7981	3.7159	2.6969	2.6071	4.2387	3.7715	3.6322
H9	1.0893	2.1307	2.1665	3.4171	2.6560	2.5379	3.2221	1.7981		4.2387	3.7715	3.6322	3.7159	2.6969	2.6071
H10	3.4870	2.1373	4.1179	1.0876	5.0479	2.5434	4.3125	3.7159	4.2387		1.7954	1.7833	5.6182	4.7229	5.8436
H11	2.7400	2.1339	3.0154	1.0930	4.2700	3.1309	2.8254	2.6969	3.7715	1.7954		1.7542	4.7229	4.3438	5.0623
H12	2.8775	2.1265	3.8905	1.0937	5.1246	3.0454	4.0492	2.6071	3.6322	1.7833	1.7542		5.8436	5.0623	5.6904
H13	3.4870	4.1179	2.1373	5.0479	1.0876	4.3125	2.5434	4.2387	3.7159	5.6182	4.7229	5.8436		1.7954	1.7833
H14	2.7400	3.0154	2.1339	4.2700	1.0930	2.8254	3.1309	3.7715	2.6969	4.7229	4.3438	5.0623	1.7954		1.7542
H15	2.8775	3.8905	2.1265	5.1246	1.0937	4.0492	3.0454	3.6322	2.6071	5.8436	5.0623	5.6904	1.7833	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.001	C1	C2	O6	120.696
C1	C3	C5	116.001	C1	C3	O7	120.696
C2	C1	C3	107.596	C2	C1	H8	110.893
C2	C1	H9	108.078	C2	C4	H10	110.459
C2	C4	H11	109.855	C2	C4	H12	109.233
C3	C1	H8	108.078	C3	C1	H9	110.893
C3	C5	H13	110.459	C3	C5	H14	109.855
C3	C5	H15	109.233	C4	C2	O6	123.274
C5	C3	O7	123.274	H8	C1	H9	111.251
H10	C4	H11	110.846	H10	C4	H12	109.681
H11	C4	H12	106.682	H13	C5	H14	110.846
H13	C5	H15	109.681	H14	C5	H15	106.682

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBE1PBE/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.078
2	C	0.584
3	C	0.584
4	C	-0.696
5	C	-0.696
6	O	-0.787
7	O	-0.787
8	H	0.191
9	H	0.191
10	H	0.239
11	H	0.258
12	H	0.249
13	H	0.239
14	H	0.258
15	H	0.249

	x	y	z
x	10.758	-0.328	0.000
y	-0.328	10.959	0.000
z	0.000	0.000	8.326

<r²>	228.525
(<r²>)^1/2	15.117

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)