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	hartrees
Energy at 0K	-344.910045
Energy at 298.15K	-344.918515
HF Energy	-343.773014
Nuclear repulsion energy	294.967264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3063	7.26
2	A	3125	3014	7.47
3	A	3089	2980	3.94
4	A	3049	2941	0.32
5	A	1825	1760	15.08
6	A	1475	1423	13.94
7	A	1470	1418	5.29
8	A	1458	1406	6.22
9	A	1399	1349	7.59
10	A	1288	1243	16.51
11	A	1147	1106	0.66
12	A	1080	1041	0.07
13	A	953	919	0.83
14	A	804	776	0.07
15	A	631	608	1.11
16	A	490	473	8.29
17	A	318	307	0.73
18	A	167	161	0.07
19	A	144	139	0.89
20	A	49	47	8.01
21	B	3176	3063	8.65
22	B	3162	3050	6.52
23	B	3125	3014	1.59
24	B	3049	2941	4.31
25	B	1803	1739	297.67
26	B	1472	1420	1.27
27	B	1464	1412	22.03
28	B	1397	1347	73.71
29	B	1281	1235	123.31
30	B	1212	1169	65.54
31	B	1066	1028	1.86
32	B	999	964	0.65
33	B	915	883	6.62
34	B	824	795	3.98
35	B	547	528	26.61
36	B	496	478	3.13
37	B	405	390	2.37
38	B	165	159	0.00
39	B	63	61	12.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.021
C2	0.000	1.237	0.109
C3	0.000	-1.237	0.109
C4	-1.359	1.745	-0.334
C5	1.359	-1.745	-0.334
O6	1.049	1.737	-0.259
O7	-1.049	-1.737	-0.259
H8	-0.908	-0.029	1.643
H9	0.908	0.029	1.643
H10	-1.240	2.525	-1.099
H11	-1.960	0.905	-0.722
H12	-1.894	2.154	0.541
H13	1.240	-2.525	-1.099
H14	1.960	-0.905	-0.722
H15	1.894	-2.154	0.541

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5370	1.5370	2.5940	2.5940	2.3987	2.3987	1.1006	1.1006	3.5228	2.7753	2.9084	3.5228	2.7753	2.9084
C2	1.5370		2.4734	1.5168	3.3064	1.2183	3.1740	2.1864	2.1534	2.1579	2.1549	2.1484	4.1412	3.0199	3.9079
C3	1.5370	2.4734		3.3064	1.5168	3.1740	1.2183	2.1534	2.1864	4.1412	3.0199	3.9079	2.1579	2.1549	2.1484
C4	2.5940	1.5168	3.3064		4.4230	2.4085	3.4960	2.6946	3.4628	1.0988	1.1036	1.1045	5.0571	4.2648	5.1525
C5	2.5940	3.3064	1.5168	4.4230		3.4960	2.4085	3.4628	2.6946	5.0571	4.2648	5.1525	1.0988	1.1036	1.1045
O6	2.3987	1.2183	3.1740	2.4085	3.4960		4.0570	3.2498	2.5600	2.5624	3.1560	3.0777	4.3482	2.8326	4.0609
O7	2.3987	3.1740	1.2183	3.4960	2.4085	4.0570		2.5600	3.2498	4.3482	2.8326	4.0609	2.5624	3.1560	3.0777
H8	1.1006	2.1864	2.1534	2.6946	3.4628	3.2498	2.5600		1.8161	3.7620	2.7524	2.6371	4.2852	3.8194	3.6852
H9	1.1006	2.1534	2.1864	3.4628	2.6946	2.5600	3.2498	1.8161		4.2852	3.8194	3.6852	3.7620	2.7524	2.6371
H10	3.5228	2.1579	4.1412	1.0988	5.0571	2.5624	4.3482	3.7620	4.2852		1.8130	1.8035	5.6271	4.7067	5.8659
H11	2.7753	2.1549	3.0199	1.1036	4.2648	3.1560	2.8326	2.7524	3.8194	1.8130		1.7776	4.7067	4.3185	5.0803
H12	2.9084	2.1484	3.9079	1.1045	5.1525	3.0777	4.0609	2.6371	3.6852	1.8035	1.7776		5.8659	5.0803	5.7368
H13	3.5228	4.1412	2.1579	5.0571	1.0988	4.3482	2.5624	4.2852	3.7620	5.6271	4.7067	5.8659		1.8130	1.8035
H14	2.7753	3.0199	2.1549	4.2648	1.1036	2.8326	3.1560	3.8194	2.7524	4.7067	4.3185	5.0803	1.8130		1.7776
H15	2.9084	3.9079	2.1484	5.1525	1.1045	4.0609	3.0777	3.6852	2.6371	5.8659	5.0803	5.7368	1.8035	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.296	C1	C2	O6	120.611
C1	C3	C5	116.296	C1	C3	O7	120.611
C2	C1	C3	107.142	C2	C1	H8	110.897
C2	C1	H9	108.323	C2	C4	H10	110.150
C2	C4	H11	109.636	C2	C4	H12	109.080
C3	C1	H8	108.323	C3	C1	H9	110.897
C3	C5	H13	110.150	C3	C5	H14	109.636
C3	C5	H15	109.080	C4	C2	O6	123.053
C5	C3	O7	123.053	H8	C1	H9	111.191
H10	C4	H11	110.804	H10	C4	H12	109.880
H11	C4	H12	107.228	H13	C5	H14	110.804
H13	C5	H15	109.880	H14	C5	H15	107.228

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CCD/aug-cc-pVDZ

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: CCD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)