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	hartrees
Energy at 0K	-343.859911
Energy at 298.15K	-343.868676
HF Energy	-343.859911
Nuclear repulsion energy	297.812672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	2967	10.29
2	A	3227	2920	14.74
3	A	3214	2907	4.86
4	A	3168	2865	1.50
5	A	1985	1796	35.40
6	A	1606	1453	9.91
7	A	1596	1443	12.44
8	A	1581	1430	4.54
9	A	1526	1380	4.29
10	A	1378	1247	23.21
11	A	1244	1125	0.92
12	A	1188	1075	0.51
13	A	1022	924	1.40
14	A	848	767	0.04
15	A	680	615	0.65
16	A	528	478	11.61
17	A	337	305	0.80
18	A	171	155	0.47
19	A	156	141	1.10
20	A	47	42	9.99
21	B	3280	2967	15.16
22	B	3272	2960	11.85
23	B	3227	2919	2.63
24	B	3168	2866	6.13
25	B	1960	1773	471.15
26	B	1596	1444	1.33
27	B	1583	1432	25.66
28	B	1526	1380	62.31
29	B	1415	1280	87.75
30	B	1298	1174	132.52
31	B	1158	1048	5.88
32	B	1095	990	0.87
33	B	985	891	9.53
34	B	859	777	2.13
35	B	593	537	28.83
36	B	544	492	11.56
37	B	434	392	3.16
38	B	168	152	0.01
39	B	56	50	14.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.979
C2	0.000	1.242	0.090
C3	0.000	-1.242	0.090
C4	-1.343	1.813	-0.278
C5	1.343	-1.813	-0.278
O6	1.023	1.704	-0.294
O7	-1.023	-1.704	-0.294
H8	-0.887	-0.032	1.594
H9	0.887	0.032	1.594
H10	-1.224	2.601	-1.005
H11	-1.984	1.030	-0.666
H12	-1.818	2.208	0.614
H13	1.224	-2.601	-1.005
H14	1.984	-1.030	-0.666
H15	1.818	-2.208	0.614

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5266	1.5266	2.5823	2.5823	2.3599	2.3599	1.0801	1.0801	3.4924	2.7752	2.8830	3.4924	2.7752	2.8830
C2	1.5266		2.4832	1.5052	3.3568	1.1864	3.1417	2.1610	2.1243	2.1320	2.1337	2.1243	4.1786	3.1096	3.9340
C3	1.5266	2.4832		3.3568	1.5052	3.1417	1.1864	2.1243	2.1610	4.1786	3.1096	3.9340	2.1320	2.1337	2.1243
C4	2.5823	1.5052	3.3568		4.5121	2.3683	3.5314	2.6675	3.4132	1.0789	1.0833	1.0850	5.1572	4.3935	5.1914
C5	2.5823	3.3568	1.5052	4.5121		3.5314	2.3683	3.4132	2.6675	5.1572	4.3935	5.1914	1.0789	1.0833	1.0850
O6	2.3599	1.1864	3.1417	2.3683	3.5314		3.9749	3.1977	2.5260	2.5215	3.1037	3.0245	4.3677	2.9222	4.0937
O7	2.3599	3.1417	1.1864	3.5314	2.3683	3.9749		2.5260	3.1977	4.3677	2.9222	4.0937	2.5215	3.1037	3.0245
H8	1.0801	2.1610	2.1243	2.6675	3.4132	3.1977	2.5260		1.7748	3.7149	2.7275	2.6158	4.2206	3.7878	3.6071
H9	1.0801	2.1243	2.1610	3.4132	2.6675	2.5260	3.1977	1.7748		4.2206	3.7878	3.6071	3.7149	2.7275	2.6158
H10	3.4924	2.1320	4.1786	1.0789	5.1572	2.5215	4.3677	3.7149	4.2206		1.7773	1.7691	5.7485	4.8571	5.9157
H11	2.7752	2.1337	3.1096	1.0833	4.3935	3.1037	2.9222	2.7275	3.7878	1.7773		1.7469	4.8571	4.4713	5.1554
H12	2.8830	2.1243	3.9340	1.0850	5.1914	3.0245	4.0937	2.6158	3.6071	1.7691	1.7469		5.9157	5.1554	5.7196
H13	3.4924	4.1786	2.1320	5.1572	1.0789	4.3677	2.5215	4.2206	3.7149	5.7485	4.8571	5.9157		1.7773	1.7691
H14	2.7752	3.1096	2.1337	4.3935	1.0833	2.9222	3.1037	3.7878	2.7275	4.8571	4.4713	5.1554	1.7773		1.7469
H15	2.8830	3.9340	2.1243	5.1914	1.0850	4.0937	3.0245	3.6071	2.6158	5.9157	5.1554	5.7196	1.7691	1.7469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.802	C1	C2	O6	120.364
C1	C3	C5	116.802	C1	C3	O7	120.364
C2	C1	C3	108.833	C2	C1	H8	110.831
C2	C1	H9	107.929	C2	C4	H10	110.098
C2	C4	H11	109.968	C2	C4	H12	109.124
C3	C1	H8	107.929	C3	C1	H9	110.831
C3	C5	H13	110.098	C3	C5	H14	109.968
C3	C5	H15	109.124	C4	C2	O6	122.826
C5	C3	O7	122.826	H8	C1	H9	110.488
H10	C4	H11	110.568	H10	C4	H12	109.682
H11	C4	H12	107.348	H13	C5	H14	110.568
H13	C5	H15	109.682	H14	C5	H15	107.348

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: HF/daug-cc-pVTZ

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	-0.286
2	C	1.523
3	C	1.523
4	C	-1.406
5	C	-1.406
6	O	-1.438
7	O	-1.438
8	H	0.452
9	H	0.452
10	H	0.341
11	H	0.299
12	H	0.372
13	H	0.341
14	H	0.299
15	H	0.372

	x	y	z
x	9.763	-0.173	0.000
y	-0.173	9.596	0.000
z	0.000	0.000	7.741

<r²>	231.460
(<r²>)^1/2	15.214

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)