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	hartrees
Energy at 0K	-345.481016
Energy at 298.15K	-345.489431
HF Energy	-345.119762
Nuclear repulsion energy	295.592111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3047	6.07
2	A	3149	2995	5.11
3	A	3115	2962	2.95
4	A	3077	2927	0.36
5	A	1779	1692	19.39
6	A	1504	1431	3.90
7	A	1499	1426	21.33
8	A	1487	1414	7.41
9	A	1416	1347	4.76
10	A	1290	1227	22.04
11	A	1159	1102	0.98
12	A	1087	1034	0.16
13	A	956	909	1.14
14	A	799	760	0.14
15	A	628	597	1.36
16	A	488	464	6.39
17	A	323	307	0.83
18	A	161	153	0.01
19	A	143	136	1.20
20	A	55	53	8.83
21	B	3204	3047	7.45
22	B	3188	3032	4.50
23	B	3149	2995	0.52
24	B	3077	2926	3.67
25	B	1753	1667	326.32
26	B	1499	1426	1.28
27	B	1493	1420	31.76
28	B	1415	1346	82.55
29	B	1277	1214	114.36
30	B	1210	1151	150.89
31	B	1074	1021	6.63
32	B	1011	962	0.92
33	B	911	867	19.00
34	B	814	775	9.68
35	B	549	522	24.24
36	B	498	474	1.73
37	B	414	394	1.92
38	B	162	154	0.13
39	B	45	43	12.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.006
C2	0.000	1.235	0.102
C3	0.000	-1.235	0.102
C4	-1.349	1.777	-0.297
C5	1.349	-1.777	-0.297
O6	1.054	1.714	-0.291
O7	-1.054	-1.714	-0.291
H8	-0.898	-0.031	1.624
H9	0.898	0.031	1.624
H10	-1.232	2.553	-1.051
H11	-1.979	0.967	-0.672
H12	-1.849	2.191	0.583
H13	1.232	-2.553	-1.051
H14	1.979	-0.967	-0.672
H15	1.849	-2.191	0.583

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5310	1.5310	2.5840	2.5840	2.3942	2.3942	1.0901	1.0901	3.5028	2.7690	2.8976	3.5028	2.7690	2.8976
C2	1.5310		2.4709	1.5073	3.3249	1.2224	3.1567	2.1739	2.1385	2.1410	2.1417	2.1357	4.1475	3.0602	3.9228
C3	1.5310	2.4709		3.3249	1.5073	3.1567	1.2224	2.1385	2.1739	4.1475	3.0602	3.9228	2.1410	2.1417	2.1357
C4	2.5840	1.5073	3.3249		4.4621	2.4033	3.5038	2.6768	3.4332	1.0879	1.0929	1.0936	5.0972	4.3291	5.1714
C5	2.5840	3.3249	1.5073	4.4621		3.5038	2.4033	3.4332	2.6768	5.0972	4.3291	5.1714	1.0879	1.0929	1.0936
O6	2.3942	1.2224	3.1567	2.4033	3.5038		4.0242	3.2437	2.5546	2.5507	3.1463	3.0685	4.3381	2.8614	4.0797
O7	2.3942	3.1567	1.2224	3.5038	2.4033	4.0242		2.5546	3.2437	4.3381	2.8614	4.0797	2.5507	3.1463	3.0685
H8	1.0901	2.1739	2.1385	2.6768	3.4332	3.2437	2.5546		1.7962	3.7344	2.7272	2.6314	4.2488	3.7976	3.6455
H9	1.0901	2.1385	2.1739	3.4332	2.6768	2.5546	3.2437	1.7962		4.2488	3.7976	3.6455	3.7344	2.7272	2.6314
H10	3.5028	2.1410	4.1475	1.0879	5.0972	2.5507	4.3381	3.7344	4.2488		1.7938	1.7836	5.6700	4.7794	5.8878
H11	2.7690	2.1417	3.0602	1.0929	4.3291	3.1463	2.8614	2.7272	3.7976	1.7938		1.7582	4.7794	4.4044	5.1180
H12	2.8976	2.1357	3.9228	1.0936	5.1714	3.0685	4.0797	2.6314	3.6455	1.7836	1.7582		5.8878	5.1180	5.7330
H13	3.5028	4.1475	2.1410	5.0972	1.0879	4.3381	2.5507	4.2488	3.7344	5.6700	4.7794	5.8878		1.7938	1.7836
H14	2.7690	3.0602	2.1417	4.3291	1.0929	2.8614	3.1463	3.7976	2.7272	4.7794	4.4044	5.1180	1.7938		1.7582
H15	2.8976	3.9228	2.1357	5.1714	1.0936	4.0797	3.0685	3.6455	2.6314	5.8878	5.1180	5.7330	1.7836	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.525	C1	C2	O6	120.396
C1	C3	C5	116.525	C1	C3	O7	120.396
C2	C1	C3	107.598	C2	C1	H8	110.956
C2	C1	H9	108.167	C2	C4	H10	110.119
C2	C4	H11	109.882	C2	C4	H12	109.367
C3	C1	H8	108.167	C3	C1	H9	110.956
C3	C5	H13	110.119	C3	C5	H14	109.882
C3	C5	H15	109.367	C4	C2	O6	123.047
C5	C3	O7	123.047	H8	C1	H9	110.955
H10	C4	H11	110.682	H10	C4	H12	109.687
H11	C4	H12	107.045	H13	C5	H14	110.682
H13	C5	H15	109.687	H14	C5	H15	107.045

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)