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	hartrees
Energy at 0K	-344.757540
Energy at 298.15K	-344.766080
HF Energy	-343.725036
Nuclear repulsion energy	296.145260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3032	5.91
2	A	3156	2987	5.83
3	A	3113	2947	2.43
4	A	3082	2917	0.25
5	A	1873	1773	14.11
6	A	1531	1449	1.99
7	A	1526	1444	25.68
8	A	1517	1436	4.58
9	A	1449	1372	8.99
10	A	1322	1251	23.83
11	A	1183	1120	1.40
12	A	1114	1055	0.30
13	A	982	930	0.49
14	A	820	776	0.09
15	A	640	606	1.25
16	A	499	473	8.40
17	A	327	309	0.74
18	A	169	160	0.00
19	A	151	143	1.05
20	A	56	53	7.46
21	B	3204	3032	6.52
22	B	3179	3009	5.09
23	B	3155	2987	1.63
24	B	3082	2917	3.26
25	B	1854	1755	225.79
26	B	1526	1445	6.90
27	B	1523	1442	18.08
28	B	1449	1372	87.88
29	B	1321	1250	128.90
30	B	1243	1176	84.04
31	B	1095	1037	1.69
32	B	1037	982	0.78
33	B	938	888	5.15
34	B	835	791	3.34
35	B	559	529	26.42
36	B	506	479	3.04
37	B	419	397	1.57
38	B	168	159	0.16
39	B	61	58	11.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.016
C2	0.000	1.230	0.108
C3	0.000	-1.230	0.108
C4	-1.353	1.745	-0.321
C5	1.353	-1.745	-0.321
O6	1.049	1.718	-0.272
O7	-1.049	-1.718	-0.272
H8	-0.899	-0.030	1.640
H9	0.899	0.030	1.640
H10	-1.231	2.509	-1.092
H11	-1.965	0.915	-0.693
H12	-1.875	2.176	0.544
H13	1.231	-2.509	-1.092
H14	1.965	-0.915	-0.693
H15	1.875	-2.176	0.544

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5290	1.5290	2.5815	2.5815	2.3894	2.3894	1.0948	1.0948	3.5009	2.7609	2.9108	3.5009	2.7609	2.9108
C2	1.5290		2.4602	1.5099	3.2966	1.2173	3.1518	2.1780	2.1438	2.1429	2.1457	2.1446	4.1154	3.0178	3.9120
C3	1.5290	2.4602		3.2966	1.5099	3.1518	1.2173	2.1438	2.1780	4.1154	3.0178	3.9120	2.1429	2.1457	2.1446
C4	2.5815	1.5099	3.2966		4.4165	2.4023	3.4766	2.6839	3.4438	1.0925	1.0967	1.0977	5.0367	4.2694	5.1517
C5	2.5815	3.2966	1.5099	4.4165		3.4766	2.4023	3.4438	2.6839	5.0367	4.2694	5.1517	1.0925	1.0967	1.0977
O6	2.3894	1.2173	3.1518	2.4023	3.4766		4.0250	3.2410	2.5547	2.5487	3.1474	3.0696	4.3094	2.8195	4.0626
O7	2.3894	3.1518	1.2173	3.4766	2.4023	4.0250		2.5547	3.2410	4.3094	2.8195	4.0626	2.5487	3.1474	3.0696
H8	1.0948	2.1780	2.1438	2.6839	3.4438	3.2410	2.5547		1.7993	3.7449	2.7341	2.6495	4.2603	3.7992	3.6746
H9	1.0948	2.1438	2.1780	3.4438	2.6839	2.5547	3.2410	1.7993		4.2603	3.7992	3.6746	3.7449	2.7341	2.6495
H10	3.5009	2.1429	4.1154	1.0925	5.0367	2.5487	4.3094	3.7449	4.2603		1.7998	1.7897	5.5890	4.7009	5.8538
H11	2.7609	2.1457	3.0178	1.0967	4.2694	3.1474	2.8195	2.7341	3.7992	1.7998		1.7681	4.7009	4.3360	5.0824
H12	2.9108	2.1446	3.9120	1.0977	5.1517	3.0696	4.0626	2.6495	3.6746	1.7897	1.7681		5.8538	5.0824	5.7442
H13	3.5009	4.1154	2.1429	5.0367	1.0925	4.3094	2.5487	4.2603	3.7449	5.5890	4.7009	5.8538		1.7998	1.7897
H14	2.7609	3.0178	2.1457	4.2694	1.0967	2.8195	3.1474	3.7992	2.7341	4.7009	4.3360	5.0824	1.7998		1.7681
H15	2.9108	3.9120	2.1446	5.1517	1.0977	4.0626	3.0696	3.6746	2.6495	5.8538	5.0824	5.7442	1.7897	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.311	C1	C2	O6	120.504
C1	C3	C5	116.311	C1	C3	O7	120.504
C2	C1	C3	107.127	C2	C1	H8	111.132
C2	C1	H9	108.450	C2	C4	H10	109.815
C2	C4	H11	109.791	C2	C4	H12	109.649
C3	C1	H8	108.450	C3	C1	H9	111.132
C3	C5	H13	109.815	C3	C5	H14	109.791
C3	C5	H15	109.649	C4	C2	O6	123.133
C5	C3	O7	123.133	H8	C1	H9	110.510
H10	C4	H11	110.589	H10	C4	H12	109.600
H11	C4	H12	107.359	H13	C5	H14	110.589
H13	C5	H15	109.600	H14	C5	H15	107.359

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)