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	hartrees
Energy at 0K	-345.053719
Energy at 298.15K	-345.062295
HF Energy	-343.812677
Nuclear repulsion energy	297.359075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3048	6.06
2	A	3168	3006	4.50
3	A	3121	2961	2.70
4	A	3084	2925	0.07
5	A	1788	1696	12.81
6	A	1497	1420	6.52
7	A	1494	1418	19.03
8	A	1481	1404	8.47
9	A	1403	1331	8.44
10	A	1291	1225	22.27
11	A	1154	1095	1.33
12	A	1084	1028	0.11
13	A	956	907	1.52
14	A	809	767	0.31
15	A	625	593	1.83
16	A	494	468	6.15
17	A	324	307	0.70
18	A	175	166	0.03
19	A	149	141	0.66
20	A	63	59	6.29
21	B	3213	3048	5.61
22	B	3202	3038	4.61
23	B	3168	3005	0.74
24	B	3084	2925	3.61
25	B	1767	1676	205.59
26	B	1494	1417	1.00
27	B	1485	1409	25.11
28	B	1402	1330	97.92
29	B	1268	1203	141.68
30	B	1210	1148	93.35
31	B	1074	1019	2.94
32	B	1006	954	0.73
33	B	916	869	14.45
34	B	824	782	7.16
35	B	553	525	24.99
36	B	498	473	1.12
37	B	419	397	1.19
38	B	175	166	0.19
39	B	75	71	10.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.031
C2	0.000	1.217	0.108
C3	0.000	-1.217	0.108
C4	-1.361	1.712	-0.313
C5	1.361	-1.712	-0.313
O6	1.043	1.700	-0.289
O7	-1.043	-1.700	-0.289
H8	-0.902	-0.030	1.645
H9	0.902	0.030	1.645
H10	-1.262	2.457	-1.102
H11	-1.970	0.867	-0.648
H12	-1.865	2.153	0.553
H13	1.262	-2.457	-1.102
H14	1.970	-0.867	-0.648
H15	1.865	-2.153	0.553

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5278	1.5278	2.5670	2.5670	2.3922	2.3922	1.0915	1.0915	3.4898	2.7294	2.8885	3.4898	2.7294	2.8885
C2	1.5278		2.4349	1.5082	3.2576	1.2164	3.1241	2.1755	2.1414	2.1430	2.1385	2.1336	4.0693	2.9657	3.8781
C3	1.5278	2.4349		3.2576	1.5082	3.1241	1.2164	2.1414	2.1755	4.0693	2.9657	3.8781	2.1430	2.1385	2.1336
C4	2.5670	1.5082	3.2576		4.3746	2.4049	3.4274	2.6605	3.4327	1.0898	1.0939	1.0948	4.9888	4.2260	5.1089
C5	2.5670	3.2576	1.5082	4.3746		3.4274	2.4049	3.4327	2.6605	4.9888	4.2260	5.1089	1.0898	1.0939	1.0948
O6	2.3922	1.2164	3.1241	2.4049	3.4274		3.9901	3.2434	2.5592	2.5589	3.1467	3.0616	4.2420	2.7529	4.0295
O7	2.3922	3.1241	1.2164	3.4274	2.4049	3.9901		2.5592	3.2434	4.2420	2.7529	4.0295	2.5589	3.1467	3.0616
H8	1.0915	2.1755	2.1414	2.6605	3.4327	3.2434	2.5592		1.8051	3.7229	2.6835	2.6242	4.2563	3.7687	3.6545
H9	1.0915	2.1414	2.1755	3.4327	2.6605	2.5592	3.2434	1.8051		4.2563	3.7687	3.6545	3.7229	2.6835	2.6242
H10	3.4898	2.1430	4.0693	1.0898	4.9888	2.5589	4.2420	3.7229	4.2563		1.7989	1.7875	5.5248	4.6583	5.8117
H11	2.7294	2.1385	2.9657	1.0939	4.2260	3.1467	2.7529	2.6835	3.7687	1.7989		1.7632	4.6583	4.3040	5.0269
H12	2.8885	2.1336	3.8781	1.0948	5.1089	3.0616	4.0295	2.6242	3.6545	1.7875	1.7632		5.8117	5.0269	5.6974
H13	3.4898	4.0693	2.1430	4.9888	1.0898	4.2420	2.5589	4.2563	3.7229	5.5248	4.6583	5.8117		1.7989	1.7875
H14	2.7294	2.9657	2.1385	4.2260	1.0939	2.7529	3.1467	3.7687	2.6835	4.6583	4.3040	5.0269	1.7989		1.7632
H15	2.8885	3.8781	2.1336	5.1089	1.0948	4.0295	3.0616	3.6545	2.6242	5.8117	5.0269	5.6974	1.7875	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.455	C1	C2	O6	120.898
C1	C3	C5	115.455	C1	C3	O7	120.898
C2	C1	C3	105.659	C2	C1	H8	111.213
C2	C1	H9	108.527	C2	C4	H10	110.109
C2	C4	H11	109.512	C2	C4	H12	109.078
C3	C1	H8	108.527	C3	C1	H9	111.213
C3	C5	H13	110.109	C3	C5	H14	109.512
C3	C5	H15	109.078	C4	C2	O6	123.580
C5	C3	O7	123.580	H8	C1	H9	111.556
H10	C4	H11	110.928	H10	C4	H12	109.815
H11	C4	H12	107.339	H13	C5	H14	110.928
H13	C5	H15	109.815	H14	C5	H15	107.339

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2=FULL/6-311G**

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: MP2=FULL/6-311G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)