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	hartrees
Energy at 0K	-343.476067
Energy at 298.15K	-343.484713
HF Energy	-343.476067
Nuclear repulsion energy	295.796672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3075	7.82
2	A	3043	3015	1.81
3	A	3036	3009	1.42
4	A	2975	2948	0.03
5	A	1699	1684	9.69
6	A	1490	1477	20.21
7	A	1483	1470	3.98
8	A	1456	1442	17.99
9	A	1382	1369	5.65
10	A	1236	1225	30.51
11	A	1121	1111	3.96
12	A	1081	1071	3.78
13	A	921	913	1.79
14	A	769	762	0.05
15	A	628	622	1.80
16	A	461	457	3.40
17	A	335	332	1.07
18	A	231	229	0.56
19	A	157	155	0.16
20	A	85	85	5.42
21	B	3122	3094	2.96
22	B	3103	3074	5.26
23	B	3037	3009	0.28
24	B	2974	2947	5.29
25	B	1676	1661	161.80
26	B	1489	1476	9.67
27	B	1478	1464	34.09
28	B	1382	1369	135.92
29	B	1218	1206	54.40
30	B	1137	1127	233.65
31	B	1039	1030	32.43
32	B	1010	1001	2.36
33	B	863	855	54.15
34	B	764	757	19.48
35	B	529	525	27.80
36	B	495	490	2.77
37	B	420	416	0.56
38	B	231	229	1.79
39	B	67	66	10.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.072
C2	0.000	1.217	0.116
C3	0.000	-1.217	0.116
C4	-1.406	1.608	-0.305
C5	1.406	-1.608	-0.305
O6	1.055	1.709	-0.323
O7	-1.055	-1.709	-0.323
H8	-0.915	-0.011	1.682
H9	0.915	0.011	1.682
H10	-1.378	2.314	-1.148
H11	-1.952	0.684	-0.578
H12	-1.938	2.068	0.549
H13	1.378	-2.314	-1.148
H14	1.952	-0.684	-0.578
H15	1.938	-2.068	0.549

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5470	1.5470	2.5414	2.5414	2.4453	2.4453	1.0998	1.0998	3.4906	2.6457	2.8818	3.4906	2.6457	2.8818
C2	1.5470		2.4333	1.5188	3.1832	1.2441	3.1409	2.1900	2.1774	2.1686	2.1389	2.1601	3.9958	2.8114	3.8379
C3	1.5470	2.4333		3.1832	1.5188	3.1409	1.2441	2.1774	2.1900	3.9958	2.8114	3.8379	2.1686	2.1389	2.1601
C4	2.5414	1.5188	3.1832		4.2716	2.4622	3.3358	2.6101	3.4475	1.0998	1.1075	1.1063	4.8832	4.0743	5.0418
C5	2.5414	3.1832	1.5188	4.2716		3.3358	2.4622	3.4475	2.6101	4.8832	4.0743	5.0418	1.0998	1.1075	1.1063
O6	2.4453	1.2441	3.1409	2.4622	3.3358		4.0165	3.2954	2.6310	2.6389	3.1863	3.1373	4.1200	2.5685	3.9755
O7	2.4453	3.1409	1.2441	3.3358	2.4622	4.0165		2.6310	3.2954	4.1200	2.5685	3.9755	2.6389	3.1863	3.1373
H8	1.0998	2.1900	2.1774	2.6101	3.4475	3.2954	2.6310		1.8304	3.6922	2.5818	2.5793	4.3095	3.7120	3.6950
H9	1.0998	2.1774	2.1900	3.4475	2.6101	2.6310	3.2954	1.8304		4.3095	3.7120	3.6950	3.6922	2.5818	2.5793
H10	3.4906	2.1686	3.9958	1.0998	4.8832	2.6389	4.1200	3.6922	4.3095		1.8199	1.8035	5.3873	4.5170	5.7513
H11	2.6457	2.1389	2.8114	1.1075	4.0743	3.1863	2.5685	2.5818	3.7120	1.8199		1.7844	4.5170	4.1361	4.8959
H12	2.8818	2.1601	3.8379	1.1063	5.0418	3.1373	3.9755	2.5793	3.6950	1.8035	1.7844		5.7513	4.8959	5.6677
H13	3.4906	3.9958	2.1686	4.8832	1.0998	4.1200	2.6389	4.3095	3.6922	5.3873	4.5170	5.7513		1.8199	1.8035
H14	2.6457	2.8114	2.1389	4.0743	1.1075	2.5685	3.1863	3.7120	2.5818	4.5170	4.1361	4.8959	1.8199		1.7844
H15	2.8818	3.8379	2.1601	5.0418	1.1063	3.9755	3.1373	3.6950	2.5793	5.7513	4.8959	5.6677	1.8035	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.980	C1	C2	O6	121.974
C1	C3	C5	111.980	C1	C3	O7	121.974
C2	C1	C3	103.708	C2	C1	H8	110.524
C2	C1	H9	109.541	C2	C4	H10	110.804
C2	C4	H11	108.038	C2	C4	H12	109.752
C3	C1	H8	109.541	C3	C1	H9	110.524
C3	C5	H13	110.804	C3	C5	H14	108.038
C3	C5	H15	109.752	C4	C2	O6	125.750
C5	C3	O7	125.750	H8	C1	H9	112.637
H10	C4	H11	111.072	H10	C4	H12	109.673
H11	C4	H12	107.425	H13	C5	H14	111.072
H13	C5	H15	109.673	H14	C5	H15	107.425

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBEPBEultrafine/3-21G

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	-0.572
2	C	0.398
3	C	0.398
4	C	-0.673
5	C	-0.673
6	O	-0.403
7	O	-0.403
8	H	0.242
9	H	0.242
10	H	0.237
11	H	0.248
12	H	0.236
13	H	0.237
14	H	0.248
15	H	0.236

	x	y	z
x	8.808	-0.466	0.000
y	-0.466	9.155	0.000
z	0.000	0.000	6.521

<r²>	224.089
(<r²>)^1/2	14.970

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)