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	hartrees
Energy at 0K	-344.835233
Energy at 298.15K	-344.843753
HF Energy	-343.748162
Nuclear repulsion energy	296.294913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3031	6.40
2	A	3205	2983	6.35
3	A	3165	2945	3.04
4	A	3128	2911	0.35
5	A	1871	1741	19.95
6	A	1533	1427	2.14
7	A	1524	1418	23.62
8	A	1517	1412	3.55
9	A	1450	1349	5.80
10	A	1321	1229	20.65
11	A	1185	1102	0.60
12	A	1108	1031	0.00
13	A	983	914	0.84
14	A	819	762	0.09
15	A	640	595	1.21
16	A	501	466	8.21
17	A	325	302	0.74
18	A	162	151	0.02
19	A	147	137	1.24
20	A	54	50	8.72
21	B	3257	3031	7.69
22	B	3236	3011	4.99
23	B	3205	2982	1.47
24	B	3128	2911	4.18
25	B	1849	1720	302.44
26	B	1525	1419	7.28
27	B	1522	1416	19.39
28	B	1449	1348	73.72
29	B	1323	1231	113.05
30	B	1243	1156	98.47
31	B	1097	1021	3.27
32	B	1032	960	0.66
33	B	940	874	7.09
34	B	838	780	4.30
35	B	561	522	25.66
36	B	506	471	3.89
37	B	419	390	2.12
38	B	162	151	0.04
39	B	49	46	12.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.008
C2	0.000	1.231	0.102
C3	0.000	-1.231	0.102
C4	-1.347	1.780	-0.297
C5	1.347	-1.780	-0.297
O6	1.050	1.702	-0.292
O7	-1.050	-1.702	-0.292
H8	-0.895	-0.030	1.625
H9	0.895	0.030	1.625
H10	-1.222	2.560	-1.041
H11	-1.972	0.975	-0.684
H12	-1.846	2.185	0.584
H13	1.222	-2.560	-1.041
H14	1.972	-0.975	-0.684
H15	1.846	-2.185	0.584

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5284	1.5284	2.5851	2.5851	2.3851	2.3851	1.0880	1.0880	3.4993	2.7750	2.8916	3.4993	2.7750	2.8916
C2	1.5284		2.4627	1.5078	3.3228	1.2165	3.1403	2.1709	2.1365	2.1369	2.1383	2.1331	4.1445	3.0619	3.9131
C3	1.5284	2.4627		3.3228	1.5078	3.1403	1.2165	2.1365	2.1709	4.1445	3.0619	3.9131	2.1369	2.1383	2.1331
C4	2.5851	1.5078	3.3228		4.4639	2.3982	3.4942	2.6786	3.4325	1.0856	1.0903	1.0909	5.0980	4.3305	5.1663
C5	2.5851	3.3228	1.5078	4.4639		3.4942	2.3982	3.4325	2.6786	5.0980	4.3305	5.1663	1.0856	1.0903	1.0909
O6	2.3851	1.2165	3.1403	2.3982	3.4942		3.9994	3.2344	2.5488	2.5419	3.1329	3.0645	4.3306	2.8580	4.0631
O7	2.3851	3.1403	1.2165	3.4942	2.3982	3.9994		2.5488	3.2344	4.3306	2.8580	4.0631	2.5419	3.1329	3.0645
H8	1.0880	2.1709	2.1365	2.6786	3.4325	3.2344	2.5488		1.7911	3.7320	2.7392	2.6258	4.2420	3.8008	3.6388
H9	1.0880	2.1365	2.1709	3.4325	2.6786	2.5488	3.2344	1.7911		4.2420	3.8008	3.6388	3.7320	2.7392	2.6258
H10	3.4993	2.1369	4.1445	1.0856	5.0980	2.5419	4.3306	3.7320	4.2420		1.7897	1.7813	5.6738	4.7779	5.8799
H11	2.7750	2.1383	3.0619	1.0903	4.3305	3.1329	2.8580	2.7392	3.8008	1.7897		1.7575	4.7779	4.3998	5.1159
H12	2.8916	2.1331	3.9131	1.0909	5.1663	3.0645	4.0631	2.6258	3.6388	1.7813	1.7575		5.8799	5.1159	5.7210
H13	3.4993	4.1445	2.1369	5.0980	1.0856	4.3306	2.5419	4.2420	3.7320	5.6738	4.7779	5.8799		1.7897	1.7813
H14	2.7750	3.0619	2.1383	4.3305	1.0903	2.8580	3.1329	3.8008	2.7392	4.7779	4.3998	5.1159	1.7897		1.7575
H15	2.8916	3.9131	2.1331	5.1663	1.0909	4.0631	3.0645	3.6388	2.6258	5.8799	5.1159	5.7210	1.7813	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.735	C1	C2	O6	120.238
C1	C3	C5	116.735	C1	C3	O7	120.238
C2	C1	C3	107.349	C2	C1	H8	111.019
C2	C1	H9	108.309	C2	C4	H10	109.901
C2	C4	H11	109.732	C2	C4	H12	109.281
C3	C1	H8	108.309	C3	C1	H9	111.019
C3	C5	H13	109.901	C3	C5	H14	109.732
C3	C5	H15	109.281	C4	C2	O6	122.996
C5	C3	O7	122.996	H8	C1	H9	110.792
H10	C4	H11	110.668	H10	C4	H12	109.851
H11	C4	H12	107.362	H13	C5	H14	110.668
H13	C5	H15	109.851	H14	C5	H15	107.362

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP3/6-31+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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)