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	hartrees
Energy at 0K	-344.813628
Energy at 298.15K	-344.822206
HF Energy	-343.736754
Nuclear repulsion energy	297.389973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3055	5.50
2	A	3222	3011	3.89
3	A	3163	2956	2.04
4	A	3132	2926	0.14
5	A	1796	1679	11.06
6	A	1535	1434	19.57
7	A	1533	1432	0.18
8	A	1517	1418	8.68
9	A	1440	1345	7.97
10	A	1312	1226	24.81
11	A	1173	1096	1.12
12	A	1102	1030	0.20
13	A	974	910	0.96
14	A	818	764	0.25
15	A	632	591	1.28
16	A	493	460	6.96
17	A	325	303	0.73
18	A	178	166	0.09
19	A	150	140	0.74
20	A	62	58	6.66
21	B	3270	3055	4.83
22	B	3247	3034	3.96
23	B	3222	3010	0.78
24	B	3131	2926	2.59
25	B	1776	1659	174.84
26	B	1535	1434	0.73
27	B	1528	1427	24.08
28	B	1440	1346	84.19
29	B	1290	1205	143.92
30	B	1230	1149	90.31
31	B	1087	1016	2.93
32	B	1028	960	0.70
33	B	929	868	11.37
34	B	830	775	6.72
35	B	551	514	24.50
36	B	500	467	1.56
37	B	420	392	1.14
38	B	178	166	0.24
39	B	69	64	11.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.032
C2	0.000	1.215	0.111
C3	0.000	-1.215	0.111
C4	-1.354	1.718	-0.309
C5	1.354	-1.718	-0.309
O6	1.054	1.691	-0.295
O7	-1.054	-1.691	-0.295
H8	-0.897	-0.029	1.646
H9	0.897	0.029	1.646
H10	-1.247	2.462	-1.091
H11	-1.960	0.881	-0.652
H12	-1.861	2.157	0.550
H13	1.247	-2.462	-1.091
H14	1.960	-0.881	-0.652
H15	1.861	-2.157	0.550

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5241	1.5241	2.5657	2.5657	2.3939	2.3939	1.0874	1.0874	3.4820	2.7300	2.8889	3.4820	2.7300	2.8889
C2	1.5241		2.4292	1.5042	3.2575	1.2258	3.1173	2.1698	2.1368	2.1346	2.1296	2.1313	4.0645	2.9693	3.8758
C3	1.5241	2.4292		3.2575	1.5042	3.1173	1.2258	2.1368	2.1698	4.0645	2.9693	3.8758	2.1346	2.1296	2.1313
C4	2.5657	1.5042	3.2575		4.3751	2.4078	3.4225	2.6620	3.4264	1.0848	1.0891	1.0896	4.9852	4.2257	5.1076
C5	2.5657	3.2575	1.5042	4.3751		3.4225	2.4078	3.4264	2.6620	4.9852	4.2257	5.1076	1.0848	1.0891	1.0896
O6	2.3939	1.2258	3.1173	2.4078	3.4225		3.9849	3.2455	2.5603	2.5537	3.1412	3.0701	4.2332	2.7503	4.0213
O7	2.3939	3.1173	1.2258	3.4225	2.4078	3.9849		2.5603	3.2455	4.2332	2.7503	4.0213	2.5537	3.1412	3.0701
H8	1.0874	2.1698	2.1368	2.6620	3.4264	3.2455	2.5603		1.7942	3.7182	2.6910	2.6288	4.2435	3.7640	3.6511
H9	1.0874	2.1368	2.1698	3.4264	2.6620	2.5603	3.2455	1.7942		4.2435	3.7640	3.6511	3.7182	2.6910	2.6288
H10	3.4820	2.1346	4.0645	1.0848	4.9852	2.5537	4.2332	3.7182	4.2435		1.7894	1.7787	5.5200	4.6536	5.8040
H11	2.7300	2.1296	2.9693	1.0891	4.2257	3.1412	2.7503	2.6910	3.7640	1.7894		1.7555	4.6536	4.2982	5.0271
H12	2.8889	2.1313	3.8758	1.0896	5.1076	3.0701	4.0213	2.6288	3.6511	1.7787	1.7555		5.8040	5.0271	5.6970
H13	3.4820	4.0645	2.1346	4.9852	1.0848	4.2332	2.5537	4.2435	3.7182	5.5200	4.6536	5.8040		1.7894	1.7787
H14	2.7300	2.9693	2.1296	4.2257	1.0891	2.7503	3.1412	3.7640	2.6910	4.6536	4.2982	5.0271	1.7894		1.7555
H15	2.8889	3.8758	2.1313	5.1076	1.0896	4.0213	3.0701	3.6511	2.6288	5.8040	5.0271	5.6970	1.7787	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.824	C1	C2	O6	120.654
C1	C3	C5	115.824	C1	C3	O7	120.654
C2	C1	C3	105.673	C2	C1	H8	111.276
C2	C1	H9	108.658	C2	C4	H10	110.020
C2	C4	H11	109.362	C2	C4	H12	109.466
C3	C1	H8	108.658	C3	C1	H9	111.276
C3	C5	H13	110.020	C3	C5	H14	109.362
C3	C5	H15	109.466	C4	C2	O6	123.436
C5	C3	O7	123.436	H8	C1	H9	111.177
H10	C4	H11	110.801	H10	C4	H12	109.776
H11	C4	H12	107.367	H13	C5	H14	110.801
H13	C5	H15	109.776	H14	C5	H15	107.367

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

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

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)