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	hartrees
Energy at 0K	-343.804675
Energy at 298.15K	-343.813449
HF Energy	-343.804675
Nuclear repulsion energy	297.749027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3301	2985	14.05
2	A	3251	2941	21.93
3	A	3234	2925	7.33
4	A	3190	2885	1.30
5	A	2005	1813	37.59
6	A	1616	1461	9.11
7	A	1608	1454	17.21
8	A	1598	1445	4.32
9	A	1537	1390	5.43
10	A	1388	1256	27.33
11	A	1254	1134	1.52
12	A	1193	1079	0.39
13	A	1028	929	1.70
14	A	852	770	0.10
15	A	679	614	0.78
16	A	529	478	12.34
17	A	337	304	0.68
18	A	169	152	0.37
19	A	156	141	1.26
20	A	51	46	9.39
21	B	3301	2986	22.00
22	B	3293	2978	15.68
23	B	3251	2940	5.38
24	B	3191	2886	11.27
25	B	1982	1793	446.71
26	B	1608	1455	1.12
27	B	1601	1448	28.83
28	B	1538	1391	71.37
29	B	1428	1291	93.42
30	B	1302	1177	131.51
31	B	1163	1051	7.19
32	B	1100	995	0.97
33	B	989	895	8.10
34	B	861	779	1.83
35	B	593	536	29.17
36	B	544	492	11.09
37	B	434	392	1.96
38	B	166	150	0.03
39	B	56	51	13.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.986
C2	0.000	1.240	0.093
C3	0.000	-1.240	0.093
C4	-1.347	1.804	-0.280
C5	1.347	-1.804	-0.280
O6	1.022	1.700	-0.296
O7	-1.022	-1.700	-0.296
H8	-0.886	-0.034	1.606
H9	0.886	0.034	1.606
H10	-1.231	2.583	-1.019
H11	-1.992	1.019	-0.659
H12	-1.826	2.215	0.604
H13	1.231	-2.583	-1.019
H14	1.992	-1.019	-0.659
H15	1.826	-2.215	0.604

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5281	1.5281	2.5832	2.5832	2.3619	2.3619	1.0818	1.0818	3.4939	2.7775	2.8959	3.4939	2.7775	2.8959
C2	1.5281		2.4794	1.5076	3.3493	1.1864	3.1361	2.1671	2.1278	2.1343	2.1408	2.1323	4.1668	3.1041	3.9408
C3	1.5281	2.4794		3.3493	1.5076	3.1361	1.1864	2.1278	2.1671	4.1668	3.1041	3.9408	2.1343	2.1408	2.1323
C4	2.5832	1.5076	3.3493		4.5031	2.3717	3.5185	2.6730	3.4172	1.0803	1.0842	1.0861	5.1414	4.3892	5.1964
C5	2.5832	3.3493	1.5076	4.5031		3.5185	2.3717	3.4172	2.6730	5.1414	4.3892	5.1964	1.0803	1.0842	1.0861
O6	2.3619	1.1864	3.1361	2.3717	3.5185		3.9664	3.2039	2.5317	2.5252	3.1113	3.0311	4.3479	2.9092	4.0965
O7	2.3619	3.1361	1.1864	3.5185	2.3717	3.9664		2.5317	3.2039	4.3479	2.9092	4.0965	2.5252	3.1113	3.0311
H8	1.0818	2.1671	2.1278	2.6730	3.4172	3.2039	2.5317		1.7743	3.7224	2.7312	2.6350	4.2270	3.7927	3.6217
H9	1.0818	2.1278	2.1671	3.4172	2.6730	2.5317	3.2039	1.7743		4.2270	3.7927	3.6217	3.7224	2.7312	2.6350
H10	3.4939	2.1343	4.1668	1.0803	5.1414	2.5252	4.3479	3.7224	4.2270		1.7763	1.7680	5.7217	4.8464	5.9157
H11	2.7775	2.1408	3.1041	1.0842	4.3892	3.1113	2.9092	2.7312	3.7927	1.7763		1.7475	4.8464	4.4753	5.1607
H12	2.8959	2.1323	3.9408	1.0861	5.1964	3.0311	4.0965	2.6350	3.6217	1.7680	1.7475		5.9157	5.1607	5.7412
H13	3.4939	4.1668	2.1343	5.1414	1.0803	4.3479	2.5252	4.2270	3.7224	5.7217	4.8464	5.9157		1.7763	1.7680
H14	2.7775	3.1041	2.1408	4.3892	1.0842	2.9092	3.1113	3.7927	2.7312	4.8464	4.4753	5.1607	1.7763		1.7475
H15	2.8959	3.9408	2.1323	5.1964	1.0861	4.0965	3.0311	3.6217	2.6350	5.9157	5.1607	5.7412	1.7680	1.7475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.626	C1	C2	O6	120.419
C1	C3	C5	116.626	C1	C3	O7	120.419
C2	C1	C3	108.438	C2	C1	H8	111.112
C2	C1	H9	108.004	C2	C4	H10	110.020
C2	C4	H11	110.308	C2	C4	H12	109.524
C3	C1	H8	108.004	C3	C1	H9	111.112
C3	C5	H13	110.020	C3	C5	H14	110.308
C3	C5	H15	109.524	C4	C2	O6	122.937
C5	C3	O7	122.937	H8	C1	H9	110.175
H10	C4	H11	110.298	H10	C4	H12	109.389
H11	C4	H12	107.252	H13	C5	H14	110.298
H13	C5	H15	109.389	H14	C5	H15	107.252

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: HF/6-311G*

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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Number	Element	Mulliken
1	C	-0.605
2	C	0.416
3	C	0.416
4	C	-0.707
5	C	-0.707
6	O	-0.397
7	O	-0.397
8	H	0.255
9	H	0.255
10	H	0.248
11	H	0.254
12	H	0.234
13	H	0.248
14	H	0.254
15	H	0.234

	x	y	z
x	8.724	-0.108	0.000
y	-0.108	8.344	0.000
z	0.000	0.000	6.773

<r²>	231.136
(<r²>)^1/2	15.203

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)