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	hartrees
Energy at 0K	-344.921752
Energy at 298.15K	-344.930310
HF Energy	-343.812470
Nuclear repulsion energy	296.996914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3047	6.26
2	A	3162	3004	4.75
3	A	3114	2959	2.84
4	A	3077	2924	0.07
5	A	1784	1695	12.72
6	A	1497	1423	5.84
7	A	1495	1421	18.83
8	A	1481	1408	8.46
9	A	1403	1333	8.13
10	A	1289	1225	22.68
11	A	1153	1096	1.40
12	A	1082	1028	0.09
13	A	954	906	1.67
14	A	805	765	0.31
15	A	623	592	1.84
16	A	492	468	6.14
17	A	323	307	0.68
18	A	174	165	0.03
19	A	148	140	0.67
20	A	63	59	6.27
21	B	3206	3047	5.88
22	B	3195	3036	4.82
23	B	3162	3004	0.84
24	B	3077	2924	3.79
25	B	1763	1675	204.90
26	B	1495	1420	0.98
27	B	1487	1413	25.27
28	B	1401	1332	94.03
29	B	1266	1203	134.91
30	B	1208	1147	100.62
31	B	1073	1020	3.18
32	B	1005	955	0.74
33	B	914	868	15.33
34	B	821	780	7.36
35	B	552	524	24.99
36	B	497	472	1.09
37	B	417	397	1.16
38	B	174	166	0.18
39	B	73	70	10.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.031
C2	0.000	1.220	0.108
C3	0.000	-1.220	0.108
C4	-1.363	1.715	-0.314
C5	1.363	-1.715	-0.314
O6	1.044	1.704	-0.288
O7	-1.044	-1.704	-0.288
H8	-0.902	-0.030	1.646
H9	0.902	0.030	1.646
H10	-1.263	2.462	-1.102
H11	-1.971	0.870	-0.650
H12	-1.867	2.156	0.553
H13	1.263	-2.462	-1.102
H14	1.971	-0.870	-0.650
H15	1.867	-2.156	0.553

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5301	1.5301	2.5710	2.5710	2.3947	2.3947	1.0920	1.0920	3.4937	2.7332	2.8922	3.4937	2.7332	2.8922
C2	1.5301		2.4397	1.5103	3.2637	1.2171	3.1296	2.1776	2.1435	2.1448	2.1406	2.1358	4.0757	2.9712	3.8837
C3	1.5301	2.4397		3.2637	1.5103	3.1296	1.2171	2.1435	2.1776	4.0757	2.9712	3.8837	2.1448	2.1406	2.1358
C4	2.5710	1.5103	3.2637		4.3821	2.4074	3.4341	2.6642	3.4367	1.0903	1.0944	1.0952	4.9964	4.2327	5.1163
C5	2.5710	3.2637	1.5103	4.3821		3.4341	2.4074	3.4367	2.6642	4.9964	4.2327	5.1163	1.0903	1.0944	1.0952
O6	2.3947	1.2171	3.1296	2.4074	3.4341		3.9964	3.2459	2.5614	2.5609	3.1492	3.0641	4.2497	2.7595	4.0355
O7	2.3947	3.1296	1.2171	3.4341	2.4074	3.9964		2.5614	3.2459	4.2497	2.7595	4.0355	2.5609	3.1492	3.0641
H8	1.0920	2.1776	2.1435	2.6642	3.4367	3.2459	2.5614		1.8059	3.7268	2.6877	2.6278	4.2603	3.7728	3.6585
H9	1.0920	2.1435	2.1776	3.4367	2.6642	2.5614	3.2459	1.8059		4.2603	3.7728	3.6585	3.7268	2.6877	2.6278
H10	3.4937	2.1448	4.0757	1.0903	4.9964	2.5609	4.2497	3.7268	4.2603		1.7997	1.7884	5.5332	4.6650	5.8190
H11	2.7332	2.1406	2.9712	1.0944	4.2327	3.1492	2.7595	2.6877	3.7728	1.7997		1.7643	4.6650	4.3093	5.0339
H12	2.8922	2.1358	3.8837	1.0952	5.1163	3.0641	4.0355	2.6278	3.6585	1.7884	1.7643		5.8190	5.0339	5.7048
H13	3.4937	4.0757	2.1448	4.9964	1.0903	4.2497	2.5609	4.2603	3.7268	5.5332	4.6650	5.8190		1.7997	1.7884
H14	2.7332	2.9712	2.1406	4.2327	1.0944	2.7595	3.1492	3.7728	2.6877	4.6650	4.3093	5.0339	1.7997		1.7643
H15	2.8922	3.8837	2.1358	5.1163	1.0952	4.0355	3.0641	3.6585	2.6278	5.8190	5.0339	5.7048	1.7884	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.469	C1	C2	O6	120.891
C1	C3	C5	115.469	C1	C3	O7	120.891
C2	C1	C3	105.734	C2	C1	H8	111.196
C2	C1	H9	108.511	C2	C4	H10	110.078
C2	C4	H11	109.500	C2	C4	H12	109.071
C3	C1	H8	108.511	C3	C1	H9	111.196
C3	C5	H13	110.078	C3	C5	H14	109.500
C3	C5	H15	109.071	C4	C2	O6	123.574
C5	C3	O7	123.574	H8	C1	H9	111.552
H10	C4	H11	110.935	H10	C4	H12	109.827
H11	C4	H12	107.371	H13	C5	H14	110.935
H13	C5	H15	109.827	H14	C5	H15	107.371

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

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

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)