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	hartrees
Energy at 0K	-344.748982
Energy at 298.15K	-344.757548
HF Energy	-343.725663
Nuclear repulsion energy	296.602914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3030	5.47
2	A	3177	2982	4.69
3	A	3137	2944	1.83
4	A	3105	2914	0.32
5	A	1891	1775	15.64
6	A	1537	1443	1.60
7	A	1532	1438	27.09
8	A	1523	1429	4.97
9	A	1454	1364	9.40
10	A	1327	1245	24.52
11	A	1187	1114	1.29
12	A	1118	1049	0.32
13	A	985	925	0.46
14	A	823	773	0.08
15	A	643	603	1.33
16	A	502	471	8.60
17	A	328	307	0.78
18	A	172	161	0.02
19	A	151	142	1.03
20	A	57	53	7.66
21	B	3228	3030	5.61
22	B	3203	3007	4.59
23	B	3177	2982	1.34
24	B	3105	2914	2.21
25	B	1871	1756	244.38
26	B	1533	1439	7.67
27	B	1529	1435	18.45
28	B	1454	1365	92.75
29	B	1321	1240	136.85
30	B	1246	1169	83.40
31	B	1099	1032	1.92
32	B	1040	976	0.77
33	B	941	883	5.23
34	B	838	787	3.52
35	B	561	526	27.59
36	B	508	477	2.87
37	B	420	394	1.70
38	B	170	160	0.17
39	B	61	57	12.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.018
C2	0.000	1.228	0.109
C3	0.000	-1.228	0.109
C4	-1.351	1.744	-0.320
C5	1.351	-1.744	-0.320
O6	1.047	1.710	-0.274
O7	-1.047	-1.710	-0.274
H8	-0.898	-0.031	1.640
H9	0.898	0.031	1.640
H10	-1.228	2.506	-1.090
H11	-1.961	0.914	-0.692
H12	-1.873	2.172	0.544
H13	1.228	-2.506	-1.090
H14	1.961	-0.914	-0.692
H15	1.873	-2.172	0.544

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5283	1.5283	2.5804	2.5804	2.3857	2.3857	1.0929	1.0929	3.4979	2.7582	2.9067	3.4979	2.7582	2.9067
C2	1.5283		2.4559	1.5085	3.2926	1.2149	3.1428	2.1763	2.1415	2.1398	2.1416	2.1416	4.1097	3.0127	3.9057
C3	1.5283	2.4559		3.2926	1.5085	3.1428	1.2149	2.1415	2.1763	4.1097	3.0127	3.9057	2.1398	2.1416	2.1416
C4	2.5804	1.5085	3.2926		4.4122	2.3992	3.4679	2.6825	3.4407	1.0905	1.0951	1.0958	5.0308	4.2634	5.1450
C5	2.5804	3.2926	1.5085	4.4122		3.4679	2.3992	3.4407	2.6825	5.0308	4.2634	5.1450	1.0905	1.0951	1.0958
O6	2.3857	1.2149	3.1428	2.3992	3.4679		4.0112	3.2371	2.5507	2.5450	3.1404	3.0671	4.2989	2.8103	4.0522
O7	2.3857	3.1428	1.2149	3.4679	2.3992	4.0112		2.5507	3.2371	4.2989	2.8103	4.0522	2.5450	3.1404	3.0671
H8	1.0929	2.1763	2.1415	2.6825	3.4407	3.2371	2.5507		1.7978	3.7413	2.7312	2.6461	4.2549	3.7943	3.6696
H9	1.0929	2.1415	2.1763	3.4407	2.6825	2.5507	3.2371	1.7978		4.2549	3.7943	3.6696	3.7413	2.7312	2.6461
H10	3.4979	2.1398	4.1097	1.0905	5.0308	2.5450	4.2989	3.7413	4.2549		1.7978	1.7877	5.5820	4.6936	5.8453
H11	2.7582	2.1416	3.0127	1.0951	4.2634	3.1404	2.8103	2.7312	3.7943	1.7978		1.7651	4.6936	4.3280	5.0743
H12	2.9067	2.1416	3.9057	1.0958	5.1450	3.0671	4.0522	2.6461	3.6696	1.7877	1.7651		5.8453	5.0743	5.7353
H13	3.4979	4.1097	2.1398	5.0308	1.0905	4.2989	2.5450	4.2549	3.7413	5.5820	4.6936	5.8453		1.7978	1.7877
H14	2.7582	3.0127	2.1416	4.2634	1.0951	2.8103	3.1404	3.7943	2.7312	4.6936	4.3280	5.0743	1.7978		1.7651
H15	2.9067	3.9057	2.1416	5.1450	1.0958	4.0522	3.0671	3.6696	2.6461	5.8453	5.0743	5.7353	1.7877	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.360	C1	C2	O6	120.422
C1	C3	C5	116.360	C1	C3	O7	120.422
C2	C1	C3	106.929	C2	C1	H8	111.165
C2	C1	H9	108.431	C2	C4	H10	109.790
C2	C4	H11	109.659	C2	C4	H12	109.621
C3	C1	H8	108.431	C3	C1	H9	111.165
C3	C5	H13	109.790	C3	C5	H14	109.659
C3	C5	H15	109.621	C4	C2	O6	123.160
C5	C3	O7	123.160	H8	C1	H9	110.669
H10	C4	H11	110.684	H10	C4	H12	109.704
H11	C4	H12	107.345	H13	C5	H14	110.684
H13	C5	H15	109.704	H14	C5	H15	107.345

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)