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	hartrees
Energy at 0K	-344.866830
Energy at 298.15K	-344.875369
HF Energy	-343.748357
Nuclear repulsion energy	296.683715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3038	6.28
2	A	3209	2990	6.16
3	A	3167	2951	2.93
4	A	3131	2917	0.36
5	A	1875	1746	20.15
6	A	1535	1430	2.54
7	A	1527	1422	23.43
8	A	1520	1416	3.91
9	A	1452	1353	5.91
10	A	1323	1232	20.57
11	A	1186	1105	0.62
12	A	1110	1034	0.00
13	A	984	917	0.82
14	A	821	765	0.09
15	A	642	598	1.19
16	A	502	468	8.20
17	A	325	303	0.77
18	A	163	152	0.01
19	A	148	137	1.23
20	A	53	50	8.71
21	B	3261	3038	7.51
22	B	3240	3018	4.84
23	B	3209	2990	1.39
24	B	3131	2917	4.04
25	B	1852	1726	302.61
26	B	1527	1423	5.55
27	B	1524	1420	21.24
28	B	1451	1352	75.40
29	B	1325	1234	114.59
30	B	1244	1159	96.94
31	B	1098	1023	3.22
32	B	1034	963	0.63
33	B	941	877	6.98
34	B	839	782	4.30
35	B	562	524	25.43
36	B	508	473	3.98
37	B	420	391	2.14
38	B	164	153	0.04
39	B	52	48	12.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.008
C2	0.000	1.229	0.102
C3	0.000	-1.229	0.102
C4	-1.345	1.777	-0.296
C5	1.345	-1.777	-0.296
O6	1.050	1.697	-0.294
O7	-1.050	-1.697	-0.294
H8	-0.894	-0.030	1.625
H9	0.894	0.030	1.625
H10	-1.221	2.558	-1.038
H11	-1.969	0.973	-0.685
H12	-1.845	2.179	0.585
H13	1.221	-2.558	-1.038
H14	1.969	-0.973	-0.685
H15	1.845	-2.179	0.585

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5265	1.5265	2.5819	2.5819	2.3824	2.3824	1.0869	1.0869	3.4956	2.7728	2.8865	3.4956	2.7728	2.8865
C2	1.5265		2.4573	1.5061	3.3167	1.2156	3.1332	2.1689	2.1342	2.1348	2.1356	2.1311	4.1387	3.0565	3.9050
C3	1.5265	2.4573		3.3167	1.5061	3.1332	1.2156	2.1342	2.1689	4.1387	3.0565	3.9050	2.1348	2.1356	2.1311
C4	2.5819	1.5061	3.3167		4.4570	2.3960	3.4862	2.6757	3.4286	1.0845	1.0892	1.0898	5.0917	4.3236	5.1577
C5	2.5819	3.3167	1.5061	4.4570		3.4862	2.3960	3.4286	2.6757	5.0917	4.3236	5.1577	1.0845	1.0892	1.0898
O6	2.3824	1.2156	3.1332	2.3960	3.4862		3.9904	3.2318	2.5464	2.5397	3.1284	3.0636	4.3228	2.8505	4.0529
O7	2.3824	3.1332	1.2156	3.4862	2.3960	3.9904		2.5464	3.2318	4.3228	2.8505	4.0529	2.5397	3.1284	3.0636
H8	1.0869	2.1689	2.1342	2.6757	3.4286	3.2318	2.5464		1.7895	3.7280	2.7382	2.6206	4.2372	3.7975	3.6337
H9	1.0869	2.1342	2.1689	3.4286	2.6757	2.5464	3.2318	1.7895		4.2372	3.7975	3.6337	3.7280	2.7382	2.6206
H10	3.4956	2.1348	4.1387	1.0845	5.0917	2.5397	4.3228	3.7280	4.2372		1.7878	1.7795	5.6689	4.7713	5.8714
H11	2.7728	2.1356	3.0565	1.0892	4.3236	3.1284	2.8505	2.7382	3.7975	1.7878		1.7555	4.7713	4.3919	5.1081
H12	2.8865	2.1311	3.9050	1.0898	5.1577	3.0636	4.0529	2.6206	3.6337	1.7795	1.7555		5.8714	5.1081	5.7106
H13	3.4956	4.1387	2.1348	5.0917	1.0845	4.3228	2.5397	4.2372	3.7280	5.6689	4.7713	5.8714		1.7878	1.7795
H14	2.7728	3.0565	2.1356	4.3236	1.0892	2.8505	3.1284	3.7975	2.7382	4.7713	4.3919	5.1081	1.7878		1.7555
H15	2.8865	3.9050	2.1311	5.1577	1.0898	4.0529	3.0636	3.6337	2.6206	5.8714	5.1081	5.7106	1.7795	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.732	C1	C2	O6	120.224
C1	C3	C5	116.732	C1	C3	O7	120.224
C2	C1	C3	107.203	C2	C1	H8	111.063
C2	C1	H9	108.326	C2	C4	H10	109.923
C2	C4	H11	109.703	C2	C4	H12	109.310
C3	C1	H8	108.326	C3	C1	H9	111.063
C3	C5	H13	109.923	C3	C5	H14	109.703
C3	C5	H15	109.310	C4	C2	O6	123.011
C5	C3	O7	123.011	H8	C1	H9	110.810
H10	C4	H11	110.664	H10	C4	H12	109.857
H11	C4	H12	107.338	H13	C5	H14	110.664
H13	C5	H15	109.857	H14	C5	H15	107.338

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

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

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)