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	hartrees
Energy at 0K	-343.423890
Energy at 298.15K	-343.432577
HF Energy	-343.180263
Nuclear repulsion energy	296.183908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3035	7.70
2	A	3135	2985	4.28
3	A	3129	2979	0.75
4	A	3076	2928	0.08
5	A	1721	1638	7.32
6	A	1560	1486	20.43
7	A	1553	1478	1.69
8	A	1528	1455	16.71
9	A	1455	1385	5.62
10	A	1286	1225	29.58
11	A	1169	1113	5.49
12	A	1135	1080	3.07
13	A	957	911	3.07
14	A	787	749	0.05
15	A	640	610	1.25
16	A	474	451	5.62
17	A	339	322	0.85
18	A	218	207	0.26
19	A	155	148	0.36
20	A	75	71	6.06
21	B	3203	3049	3.33
22	B	3187	3034	5.55
23	B	3135	2985	0.13
24	B	3075	2928	3.29
25	B	1700	1618	128.15
26	B	1560	1485	5.63
27	B	1547	1473	40.19
28	B	1456	1386	105.10
29	B	1296	1234	50.97
30	B	1188	1131	202.03
31	B	1085	1033	22.10
32	B	1063	1012	1.06
33	B	899	856	39.41
34	B	775	738	10.63
35	B	543	517	19.63
36	B	509	485	6.13
37	B	426	406	0.52
38	B	217	206	1.17
39	B	48	45	11.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.060
C2	0.000	1.218	0.118
C3	0.000	-1.218	0.118
C4	-1.393	1.624	-0.327
C5	1.393	-1.624	-0.327
O6	1.053	1.727	-0.291
O7	-1.053	-1.727	-0.291
H8	-0.904	-0.012	1.668
H9	0.904	0.012	1.668
H10	-1.335	2.327	-1.157
H11	-1.943	0.723	-0.617
H12	-1.926	2.087	0.510
H13	1.335	-2.327	-1.157
H14	1.943	-0.723	-0.617
H15	1.926	-2.087	0.510

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5399	1.5399	2.5491	2.5491	2.4327	2.4327	1.0899	1.0899	3.4801	2.6665	2.8930	3.4801	2.6665	2.8930
C2	1.5399		2.4369	1.5172	3.1962	1.2394	3.1550	2.1763	2.1624	2.1533	2.1359	2.1494	3.9974	2.8434	3.8461
C3	1.5399	2.4369		3.1962	1.5172	3.1550	1.2394	2.1624	2.1763	3.9974	2.8434	3.8461	2.1533	2.1359	2.1494
C4	2.5491	1.5172	3.1962		4.2787	2.4487	3.3684	2.6262	3.4426	1.0899	1.0951	1.0954	4.8725	4.0891	5.0487
C5	2.5491	3.1962	1.5172	4.2787		3.3684	2.4487	3.4426	2.6262	4.8725	4.0891	5.0487	1.0899	1.0951	1.0954
O6	2.4327	1.2394	3.1550	2.4487	3.3684		4.0463	3.2708	2.6084	2.6102	3.1773	3.1067	4.1555	2.6269	3.9944
O7	2.4327	3.1550	1.2394	3.3684	2.4487	4.0463		2.6084	3.2708	4.1555	2.6269	3.9944	2.6102	3.1773	3.1067
H8	1.0899	2.1763	2.1624	2.6262	3.4426	3.2708	2.6084		1.8079	3.6937	2.6163	2.6069	4.2841	3.7195	3.6955
H9	1.0899	2.1624	2.1763	3.4426	2.6262	2.6084	3.2708	1.8079		4.2841	3.7195	3.6955	3.6937	2.6163	2.6069
H10	3.4801	2.1533	3.9974	1.0899	4.8725	2.6102	4.1555	3.6937	4.2841		1.7989	1.7853	5.3659	4.5100	5.7362
H11	2.6665	2.1359	2.8434	1.0951	4.0891	3.1773	2.6269	2.6163	3.7195	1.7989		1.7701	4.5100	4.1467	4.9134
H12	2.8930	2.1494	3.8461	1.0954	5.0487	3.1067	3.9944	2.6069	3.6955	1.7853	1.7701		5.7362	4.9134	5.6807
H13	3.4801	3.9974	2.1533	4.8725	1.0899	4.1555	2.6102	4.2841	3.6937	5.3659	4.5100	5.7362		1.7989	1.7853
H14	2.6665	2.8434	2.1359	4.0891	1.0951	2.6269	3.1773	3.7195	2.6163	4.5100	4.1467	4.9134	1.7989		1.7701
H15	2.8930	3.8461	2.1494	5.0487	1.0954	3.9944	3.1067	3.6955	2.6069	5.7362	4.9134	5.6807	1.7853	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.988	C1	C2	O6	121.783
C1	C3	C5	112.988	C1	C3	O7	121.783
C2	C1	C3	104.601	C2	C1	H8	110.529
C2	C1	H9	109.430	C2	C4	H10	110.292
C2	C4	H11	108.623	C2	C4	H12	109.659
C3	C1	H8	109.430	C3	C1	H9	110.529
C3	C5	H13	110.292	C3	C5	H14	108.623
C3	C5	H15	109.659	C4	C2	O6	125.025
C5	C3	O7	125.025	H8	C1	H9	112.065
H10	C4	H11	110.832	H10	C4	H12	109.567
H11	C4	H12	107.822	H13	C5	H14	110.832
H13	C5	H15	109.567	H14	C5	H15	107.822

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)