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	hartrees
Energy at 0K	-345.745560
Energy at 298.15K	-345.753901
HF Energy	-345.745560
Nuclear repulsion energy	292.290160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3058	11.08
2	A	3123	3002	12.18
3	A	3097	2977	6.05
4	A	3044	2926	0.54
5	A	1700	1634	12.93
6	A	1501	1443	0.08
7	A	1497	1439	38.28
8	A	1486	1428	16.85
9	A	1425	1370	4.29
10	A	1290	1240	31.37
11	A	1157	1113	2.68
12	A	1091	1049	1.87
13	A	966	928	0.19
14	A	790	759	0.00
15	A	623	599	1.89
16	A	477	458	6.43
17	A	326	313	1.05
18	A	158	152	0.01
19	A	142	137	1.12
20	A	53	51	10.33
21	B	3182	3058	11.58
22	B	3174	3051	10.82
23	B	3122	3001	2.81
24	B	3044	2926	4.03
25	B	1675	1610	274.68
26	B	1498	1440	3.53
27	B	1492	1434	51.57
28	B	1424	1369	114.14
29	B	1286	1236	76.30
30	B	1221	1174	247.69
31	B	1074	1032	9.04
32	B	1023	983	1.40
33	B	927	891	17.82
34	B	813	781	7.08
35	B	541	520	27.14
36	B	499	480	2.57
37	B	410	394	2.22
38	B	158	152	0.39
39	B	35	34	12.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.004
C2	0.000	1.252	0.105
C3	0.000	-1.252	0.105
C4	-1.355	1.779	-0.321
C5	1.355	-1.779	-0.321
O6	1.077	1.765	-0.263
O7	-1.077	-1.765	-0.263
H8	-0.901	-0.022	1.626
H9	0.901	0.022	1.626
H10	-1.243	2.539	-1.098
H11	-1.987	0.956	-0.682
H12	-1.869	2.222	0.544
H13	1.243	-2.539	-1.098
H14	1.987	-0.956	-0.682
H15	1.869	-2.222	0.544

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5412	1.5412	2.5997	2.5997	2.4248	2.4248	1.0942	1.0942	3.5230	2.7760	2.9401	3.5230	2.7760	2.9401
C2	1.5412		2.5036	1.5156	3.3471	1.2481	3.2239	2.1780	2.1530	2.1562	2.1574	2.1512	4.1669	3.0730	3.9692
C3	1.5412	2.5036		3.3471	1.5156	3.2239	1.2481	2.1530	2.1780	4.1669	3.0730	3.9692	2.1562	2.1574	2.1512
C4	2.5997	1.5156	3.3471		4.4726	2.4328	3.5547	2.6904	3.4593	1.0930	1.0977	1.0994	5.0986	4.3337	5.2109
C5	2.5997	3.3471	1.5156	4.4726		3.5547	2.4328	3.4593	2.6904	5.0986	4.3337	5.2109	1.0930	1.0977	1.0994
O6	2.4248	1.2481	3.2239	2.4328	3.5547		4.1341	3.2661	2.5762	2.5836	3.1956	3.0884	4.3869	2.8996	4.1440
O7	2.4248	3.2239	1.2481	3.5547	2.4328	4.1341		2.5762	3.2661	4.3869	2.8996	4.1440	2.5836	3.1956	3.0884
H8	1.0942	2.1780	2.1530	2.6904	3.4593	3.2661	2.5762		1.8016	3.7541	2.7318	2.6727	4.2836	3.8126	3.6992
H9	1.0942	2.1530	2.1780	3.4593	2.6904	2.5762	3.2661	1.8016		4.2836	3.8126	3.6992	3.7541	2.7318	2.6727
H10	3.5230	2.1562	4.1669	1.0930	5.0986	2.5836	4.3869	3.7541	4.2836		1.7976	1.7858	5.6534	4.7768	5.9200
H11	2.7760	2.1574	3.0730	1.0977	4.3337	3.1956	2.8996	2.7318	3.8126	1.7976		1.7660	4.7768	4.4097	5.1452
H12	2.9401	2.1512	3.9692	1.0994	5.2109	3.0884	4.1440	2.6727	3.6992	1.7858	1.7660		5.9200	5.1452	5.8075
H13	3.5230	4.1669	2.1562	5.0986	1.0930	4.3869	2.5836	4.2836	3.7541	5.6534	4.7768	5.9200		1.7976	1.7858
H14	2.7760	3.0730	2.1574	4.3337	1.0977	2.8996	3.1956	3.8126	2.7318	4.7768	4.4097	5.1452	1.7976		1.7660
H15	2.9401	3.9692	2.1512	5.2109	1.0994	4.1440	3.0884	3.6992	2.6727	5.9200	5.1452	5.8075	1.7858	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.524	C1	C2	O6	120.396
C1	C3	C5	116.524	C1	C3	O7	120.396
C2	C1	C3	108.629	C2	C1	H8	110.318
C2	C1	H9	108.366	C2	C4	H10	110.457
C2	C4	H11	110.267	C2	C4	H12	109.677
C3	C1	H8	108.366	C3	C1	H9	110.318
C3	C5	H13	110.457	C3	C5	H14	110.267
C3	C5	H15	109.677	C4	C2	O6	123.058
C5	C3	O7	123.058	H8	C1	H9	110.821
H10	C4	H11	110.283	H10	C4	H12	109.092
H11	C4	H12	106.993	H13	C5	H14	110.283
H13	C5	H15	109.092	H14	C5	H15	106.993

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYP/LANL2DZ

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	-0.493
2	C	0.242
3	C	0.242
4	C	-0.711
5	C	-0.711
6	O	-0.235
7	O	-0.235
8	H	0.228
9	H	0.228
10	H	0.242
11	H	0.252
12	H	0.227
13	H	0.242
14	H	0.252
15	H	0.227

	x	y	z
x	9.201	0.164	0.000
y	0.164	9.101	0.000
z	0.000	0.000	6.598

<r²>	236.491
(<r²>)^1/2	15.378

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)