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	hartrees
Energy at 0K	-344.768042
Energy at 298.15K	-344.776567
HF Energy	-343.724407
Nuclear repulsion energy	295.974668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3017	6.47
2	A	3147	2971	6.46
3	A	3107	2934	2.70
4	A	3075	2904	0.30
5	A	1846	1743	15.47
6	A	1529	1444	1.48
7	A	1524	1439	24.88
8	A	1515	1431	4.75
9	A	1446	1365	8.50
10	A	1319	1245	23.84
11	A	1179	1114	1.15
12	A	1111	1049	0.31
13	A	979	925	0.60
14	A	817	772	0.11
15	A	638	603	1.14
16	A	496	469	8.34
17	A	325	307	0.75
18	A	170	161	0.01
19	A	151	142	1.05
20	A	56	53	7.44
21	B	3195	3017	7.09
22	B	3172	2995	5.62
23	B	3146	2971	1.72
24	B	3075	2904	3.77
25	B	1827	1725	231.74
26	B	1524	1439	6.42
27	B	1521	1436	19.39
28	B	1446	1366	84.45
29	B	1316	1243	130.19
30	B	1239	1170	85.86
31	B	1092	1031	2.33
32	B	1035	977	0.76
33	B	935	883	6.06
34	B	832	785	3.58
35	B	555	524	26.02
36	B	503	475	2.93
37	B	418	395	1.50
38	B	169	160	0.18
39	B	61	57	11.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.018
C2	0.000	1.229	0.108
C3	0.000	-1.229	0.108
C4	-1.354	1.750	-0.313
C5	1.354	-1.750	-0.313
O6	1.051	1.711	-0.282
O7	-1.051	-1.711	-0.282
H8	-0.900	-0.030	1.642
H9	0.900	0.030	1.642
H10	-1.235	2.512	-1.086
H11	-1.971	0.920	-0.679
H12	-1.869	2.182	0.555
H13	1.235	-2.512	-1.086
H14	1.971	-0.920	-0.679
H15	1.869	-2.182	0.555

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5297	1.5297	2.5818	2.5818	2.3922	2.3922	1.0951	1.0951	3.5019	2.7596	2.9103	3.5019	2.7596	2.9103
C2	1.5297		2.4587	1.5104	3.2991	1.2203	3.1466	2.1791	2.1448	2.1437	2.1453	2.1450	4.1167	3.0210	3.9157
C3	1.5297	2.4587		3.2991	1.5104	3.1466	1.2203	2.1448	2.1791	4.1167	3.0210	3.9157	2.1437	2.1453	2.1450
C4	2.5818	1.5104	3.2991		4.4247	2.4060	3.4736	2.6822	3.4433	1.0928	1.0970	1.0980	5.0457	4.2803	5.1576
C5	2.5818	3.2991	1.5104	4.4247		3.4736	2.4060	3.4433	2.6822	5.0457	4.2803	5.1576	1.0928	1.0970	1.0980
O6	2.3922	1.2203	3.1466	2.4060	3.4736		4.0159	3.2463	2.5591	2.5522	3.1496	3.0743	4.3024	2.8152	4.0652
O7	2.3922	3.1466	1.2203	3.4736	2.4060	4.0159		2.5591	3.2463	4.3024	2.8152	4.0652	2.5522	3.1496	3.0743
H8	1.0951	2.1791	2.1448	2.6822	3.4433	3.2463	2.5591		1.8002	3.7440	2.7277	2.6487	4.2611	3.7978	3.6712
H9	1.0951	2.1448	2.1791	3.4433	2.6822	2.5591	3.2463	1.8002		4.2611	3.7978	3.6712	3.7440	2.7277	2.6487
H10	3.5019	2.1437	4.1167	1.0928	5.0457	2.5522	4.3024	3.7440	4.2611		1.8007	1.7905	5.5977	4.7140	5.8619
H11	2.7596	2.1453	3.0210	1.0970	4.2803	3.1496	2.8152	2.7277	3.7978	1.8007		1.7687	4.7140	4.3511	5.0890
H12	2.9103	2.1450	3.9157	1.0980	5.1576	3.0743	4.0652	2.6487	3.6712	1.7905	1.7687		5.8619	5.0890	5.7465
H13	3.5019	4.1167	2.1437	5.0457	1.0928	4.3024	2.5522	4.2611	3.7440	5.5977	4.7140	5.8619		1.8007	1.7905
H14	2.7596	3.0210	2.1453	4.2803	1.0970	2.8152	3.1496	3.7978	2.7277	4.7140	4.3511	5.0890	1.8007		1.7687
H15	2.9103	3.9157	2.1450	5.1576	1.0980	4.0652	3.0743	3.6712	2.6487	5.8619	5.0890	5.7465	1.7905	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.264	C1	C2	O6	120.478
C1	C3	C5	116.264	C1	C3	O7	120.478
C2	C1	C3	106.964	C2	C1	H8	111.164
C2	C1	H9	108.470	C2	C4	H10	109.833
C2	C4	H11	109.706	C2	C4	H12	109.629
C3	C1	H8	108.470	C3	C1	H9	111.164
C3	C5	H13	109.833	C3	C5	H14	109.706
C3	C5	H15	109.629	C4	C2	O6	123.200
C5	C3	O7	123.200	H8	C1	H9	110.564
H10	C4	H11	110.630	H10	C4	H12	109.633
H11	C4	H12	107.372	H13	C5	H14	110.630
H13	C5	H15	109.633	H14	C5	H15	107.372

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CCSD/6-31G*

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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All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: CCSD/6-31G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)