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	hartrees
Energy at 0K	-344.841673
Energy at 298.15K	-344.850173
HF Energy	-343.747632
Nuclear repulsion energy	295.875888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3052	6.60
2	A	3190	3006	7.39
3	A	3146	2965	3.62
4	A	3111	2932	0.29
5	A	1851	1745	18.07
6	A	1531	1443	2.06
7	A	1522	1434	22.43
8	A	1516	1428	3.51
9	A	1449	1365	5.50
10	A	1318	1242	20.06
11	A	1182	1114	0.64
12	A	1106	1042	0.00
13	A	981	924	0.89
14	A	817	770	0.10
15	A	638	601	1.11
16	A	498	469	8.05
17	A	324	306	0.70
18	A	159	150	0.08
19	A	147	138	1.20
20	A	52	49	8.57
21	B	3239	3052	8.29
22	B	3218	3032	5.25
23	B	3190	3006	1.70
24	B	3111	2932	5.34
25	B	1830	1724	285.23
26	B	1523	1435	6.85
27	B	1520	1433	19.29
28	B	1448	1365	68.11
29	B	1324	1247	105.78
30	B	1241	1170	97.84
31	B	1094	1031	3.13
32	B	1031	972	0.69
33	B	938	884	7.04
34	B	835	787	4.14
35	B	559	527	24.46
36	B	505	476	3.97
37	B	418	394	2.00
38	B	159	150	0.03
39	B	51	48	12.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.006
C2	0.000	1.233	0.102
C3	0.000	-1.233	0.102
C4	-1.348	1.779	-0.300
C5	1.348	-1.779	-0.300
O6	1.052	1.710	-0.288
O7	-1.052	-1.710	-0.288
H8	-0.895	-0.029	1.626
H9	0.895	0.029	1.626
H10	-1.224	2.562	-1.044
H11	-1.972	0.974	-0.691
H12	-1.851	2.183	0.581
H13	1.224	-2.562	-1.044
H14	1.972	-0.974	-0.691
H15	1.851	-2.183	0.581

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5290	1.5290	2.5864	2.5864	2.3887	2.3887	1.0894	1.0894	3.5019	2.7781	2.8941	3.5019	2.7781	2.8941
C2	1.5290		2.4665	1.5091	3.3248	1.2192	3.1500	2.1721	2.1383	2.1392	2.1413	2.1353	4.1490	3.0641	3.9154
C3	1.5290	2.4665		3.3248	1.5091	3.1500	1.2192	2.1383	2.1721	4.1490	3.0641	3.9154	2.1392	2.1413	2.1353
C4	2.5864	1.5091	3.3248		4.4646	2.4013	3.5019	2.6806	3.4357	1.0869	1.0913	1.0921	5.1003	4.3307	5.1687
C5	2.5864	3.3248	1.5091	4.4646		3.5019	2.4013	3.4357	2.6806	5.1003	4.3307	5.1687	1.0869	1.0913	1.0921
O6	2.3887	1.2192	3.1500	2.4013	3.5019		4.0157	3.2375	2.5517	2.5448	3.1384	3.0674	4.3418	2.8656	4.0685
O7	2.3887	3.1500	1.2192	3.5019	2.4013	4.0157		2.5517	3.2375	4.3418	2.8656	4.0685	2.5448	3.1384	3.0674
H8	1.0894	2.1721	2.1383	2.6806	3.4357	3.2375	2.5517		1.7918	3.7351	2.7449	2.6273	4.2463	3.8055	3.6436
H9	1.0894	2.1383	2.1721	3.4357	2.6806	2.5517	3.2375	1.7918		4.2463	3.8055	3.6436	3.7351	2.7449	2.6273
H10	3.5019	2.1392	4.1490	1.0869	5.1003	2.5448	4.3418	3.7351	4.2463		1.7907	1.7826	5.6783	4.7788	5.8834
H11	2.7781	2.1413	3.0641	1.0913	4.3307	3.1384	2.8656	2.7449	3.8055	1.7907		1.7597	4.7788	4.3984	5.1190
H12	2.8941	2.1353	3.9154	1.0921	5.1687	3.0674	4.0685	2.6273	3.6436	1.7826	1.7597		5.8834	5.1190	5.7254
H13	3.5019	4.1490	2.1392	5.1003	1.0869	4.3418	2.5448	4.2463	3.7351	5.6783	4.7788	5.8834		1.7907	1.7826
H14	2.7781	3.0641	2.1413	4.3307	1.0913	2.8656	3.1384	3.8055	2.7449	4.7788	4.3984	5.1190	1.7907		1.7597
H15	2.8941	3.9154	2.1353	5.1687	1.0921	4.0685	3.0674	3.6436	2.6273	5.8834	5.1190	5.7254	1.7826	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.706	C1	C2	O6	120.302
C1	C3	C5	116.706	C1	C3	O7	120.302
C2	C1	C3	107.520	C2	C1	H8	110.988
C2	C1	H9	108.331	C2	C4	H10	109.913
C2	C4	H11	109.820	C2	C4	H12	109.302
C3	C1	H8	108.331	C3	C1	H9	110.988
C3	C5	H13	109.913	C3	C5	H14	109.820
C3	C5	H15	109.302	C4	C2	O6	122.965
C5	C3	O7	122.965	H8	C1	H9	110.648
H10	C4	H11	110.588	H10	C4	H12	109.778
H11	C4	H12	107.396	H13	C5	H14	110.588
H13	C5	H15	109.778	H14	C5	H15	107.396

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)