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	hartrees
Energy at 0K	-344.836494
Energy at 298.15K	-344.844998
HF Energy	-343.745424
Nuclear repulsion energy	296.638556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3061	4.82
2	A	3209	3014	3.63
3	A	3154	2962	2.28
4	A	3120	2930	0.20
5	A	1765	1658	13.39
6	A	1523	1430	1.13
7	A	1518	1425	22.75
8	A	1507	1415	8.58
9	A	1433	1346	6.09
10	A	1308	1229	20.01
11	A	1171	1099	0.70
12	A	1092	1026	0.00
13	A	972	913	0.97
14	A	815	765	0.17
15	A	630	591	1.38
16	A	492	462	6.22
17	A	324	305	0.83
18	A	163	153	0.01
19	A	146	137	0.98
20	A	57	54	8.23
21	B	3259	3061	5.46
22	B	3237	3040	2.98
23	B	3209	3014	0.47
24	B	3120	2930	3.37
25	B	1742	1636	235.53
26	B	1518	1426	1.98
27	B	1514	1422	30.78
28	B	1432	1345	82.11
29	B	1288	1210	133.16
30	B	1228	1154	97.90
31	B	1083	1018	3.90
32	B	1020	958	0.99
33	B	927	871	12.32
34	B	830	780	7.69
35	B	553	520	22.45
36	B	499	468	1.87
37	B	420	395	1.89
38	B	165	155	0.07
39	B	60	56	12.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.021
C2	0.000	1.219	0.106
C3	0.000	-1.219	0.106
C4	-1.346	1.749	-0.303
C5	1.346	-1.749	-0.303
O6	1.060	1.695	-0.294
O7	-1.060	-1.695	-0.294
H8	-0.897	-0.030	1.636
H9	0.897	0.030	1.636
H10	-1.229	2.516	-1.062
H11	-1.965	0.931	-0.673
H12	-1.848	2.166	0.570
H13	1.229	-2.516	-1.062
H14	1.965	-0.931	-0.673
H15	1.848	-2.166	0.570

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5241	1.5241	2.5736	2.5736	2.3934	2.3934	1.0881	1.0881	3.4897	2.7563	2.8832	3.4897	2.7563	2.8832
C2	1.5241		2.4382	1.5033	3.2845	1.2295	3.1271	2.1691	2.1353	2.1345	2.1333	2.1280	4.1017	3.0154	3.8849
C3	1.5241	2.4382		3.2845	1.5033	3.1271	1.2295	2.1353	2.1691	4.1017	3.0154	3.8849	2.1345	2.1333	2.1280
C4	2.5736	1.5033	3.2845		4.4136	2.4069	3.4559	2.6695	3.4274	1.0854	1.0900	1.0905	5.0389	4.2757	5.1278
C5	2.5736	3.2845	1.5033	4.4136		3.4559	2.4069	3.4274	2.6695	5.0389	4.2757	5.1278	1.0854	1.0900	1.0905
O6	2.3934	1.2295	3.1271	2.4069	3.4559		3.9992	3.2456	2.5549	2.5500	3.1431	3.0708	4.2838	2.8037	4.0348
O7	2.3934	3.1271	1.2295	3.4559	2.4069	3.9992		2.5549	3.2456	4.2838	2.8037	4.0348	2.5500	3.1431	3.0708
H8	1.0881	2.1691	2.1353	2.6695	3.4274	3.2456	2.5549		1.7949	3.7244	2.7196	2.6201	4.2402	3.7862	3.6384
H9	1.0881	2.1353	2.1691	3.4274	2.6695	2.5549	3.2456	1.7949		4.2402	3.7862	3.6384	3.7244	2.7196	2.6201
H10	3.4897	2.1345	4.1017	1.0854	5.0389	2.5500	4.2838	3.7244	4.2402		1.7900	1.7806	5.5994	4.7151	5.8355
H11	2.7563	2.1333	3.0154	1.0900	4.2757	3.1431	2.8037	2.7196	3.7862	1.7900		1.7561	4.7151	4.3489	5.0677
H12	2.8832	2.1280	3.8849	1.0905	5.1278	3.0708	4.0348	2.6201	3.6384	1.7806	1.7561		5.8355	5.0677	5.6954
H13	3.4897	4.1017	2.1345	5.0389	1.0854	4.2838	2.5500	4.2402	3.7244	5.5994	4.7151	5.8355		1.7900	1.7806
H14	2.7563	3.0154	2.1333	4.2757	1.0900	2.8037	3.1431	3.7862	2.7196	4.7151	4.3489	5.0677	1.7900		1.7561
H15	2.8832	3.8849	2.1280	5.1278	1.0905	4.0348	3.0708	3.6384	2.6201	5.8355	5.0677	5.6954	1.7806	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.445	C1	C2	O6	120.354
C1	C3	C5	116.445	C1	C3	O7	120.354
C2	C1	C3	106.244	C2	C1	H8	111.175
C2	C1	H9	108.507	C2	C4	H10	110.041
C2	C4	H11	109.667	C2	C4	H12	109.225
C3	C1	H8	108.507	C3	C1	H9	111.175
C3	C5	H13	110.041	C3	C5	H14	109.667
C3	C5	H15	109.225	C4	C2	O6	123.159
C5	C3	O7	123.159	H8	C1	H9	111.136
H10	C4	H11	110.733	H10	C4	H12	109.836
H11	C4	H12	107.287	H13	C5	H14	110.733
H13	C5	H15	109.836	H14	C5	H15	107.287

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)