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	hartrees
Energy at 0K	-345.842389
Energy at 298.15K	-345.850794
HF Energy	-345.842389
Nuclear repulsion energy	295.133882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3063	6.81
2	A	3096	3004	5.75
3	A	3075	2984	3.12
4	A	3031	2942	0.57
5	A	1784	1732	21.07
6	A	1457	1414	7.09
7	A	1448	1405	15.99
8	A	1435	1392	5.47
9	A	1370	1330	5.25
10	A	1265	1228	19.08
11	A	1133	1100	1.04
12	A	1063	1032	0.49
13	A	935	907	1.15
14	A	786	763	0.12
15	A	623	604	1.50
16	A	485	471	6.34
17	A	322	312	0.91
18	A	168	164	0.00
19	A	142	138	1.06
20	A	54	53	8.50
21	B	3156	3063	8.49
22	B	3147	3054	5.99
23	B	3096	3004	0.25
24	B	3031	2942	2.67
25	B	1755	1703	375.30
26	B	1448	1405	0.61
27	B	1439	1396	25.89
28	B	1368	1328	88.92
29	B	1238	1201	128.45
30	B	1185	1150	149.76
31	B	1052	1020	7.18
32	B	982	953	1.12
33	B	892	865	23.05
34	B	804	780	11.21
35	B	545	529	27.07
36	B	498	483	1.47
37	B	410	398	2.52
38	B	167	162	0.06
39	B	45	44	12.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.003
C2	0.000	1.242	0.100
C3	0.000	-1.242	0.100
C4	-1.351	1.782	-0.301
C5	1.351	-1.782	-0.301
O6	1.047	1.726	-0.285
O7	-1.047	-1.726	-0.285
H8	-0.904	-0.032	1.622
H9	0.904	0.032	1.622
H10	-1.239	2.564	-1.058
H11	-1.985	0.964	-0.674
H12	-1.855	2.194	0.587
H13	1.239	-2.564	-1.058
H14	1.985	-0.964	-0.674
H15	1.855	-2.194	0.587

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5355	1.5355	2.5886	2.5886	2.3947	2.3947	1.0961	1.0961	3.5152	2.7715	2.9029	3.5152	2.7715	2.9029
C2	1.5355		2.4843	1.5094	3.3364	1.2163	3.1711	2.1807	2.1445	2.1502	2.1487	2.1409	4.1670	3.0671	3.9351
C3	1.5355	2.4843		3.3364	1.5094	3.1711	1.2163	2.1445	2.1807	4.1670	3.0671	3.9351	2.1502	2.1487	2.1409
C4	2.5886	1.5094	3.3364		4.4727	2.3994	3.5213	2.6807	3.4420	1.0946	1.0998	1.1010	5.1156	4.3372	5.1843
C5	2.5886	3.3364	1.5094	4.4727		3.5213	2.3994	3.4420	2.6807	5.1156	4.3372	5.1843	1.0946	1.0998	1.1010
O6	2.3947	1.2163	3.1711	2.3994	3.5213		4.0382	3.2453	2.5549	2.5546	3.1509	3.0661	4.3638	2.8755	4.0965
O7	2.3947	3.1711	1.2163	3.5213	2.3994	4.0382		2.5549	3.2453	4.3638	2.8755	4.0965	2.5546	3.1509	3.0661
H8	1.0961	2.1807	2.1445	2.6807	3.4420	3.2453	2.5549		1.8090	3.7461	2.7259	2.6321	4.2647	3.8062	3.6548
H9	1.0961	2.1445	2.1807	3.4420	2.6807	2.5549	3.2453	1.8090		4.2647	3.8062	3.6548	3.7461	2.7259	2.6321
H10	3.5152	2.1502	4.1670	1.0946	5.1156	2.5546	4.3638	3.7461	4.2647		1.8071	1.7956	5.6953	4.7946	5.9091
H11	2.7715	2.1487	3.0671	1.0998	4.3372	3.1509	2.8755	2.7259	3.8062	1.8071		1.7665	4.7946	4.4137	5.1292
H12	2.9029	2.1409	3.9351	1.1010	5.1843	3.0661	4.0965	2.6321	3.6548	1.7956	1.7665		5.9091	5.1292	5.7460
H13	3.5152	4.1670	2.1502	5.1156	1.0946	4.3638	2.5546	4.2647	3.7461	5.6953	4.7946	5.9091		1.8071	1.7956
H14	2.7715	3.0671	2.1487	4.3372	1.0998	2.8755	3.1509	3.8062	2.7259	4.7946	4.4137	5.1292	1.8071		1.7665
H15	2.9029	3.9351	2.1409	5.1843	1.1010	4.0965	3.0661	3.6548	2.6321	5.9091	5.1292	5.7460	1.7956	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.454	C1	C2	O6	120.526
C1	C3	C5	116.454	C1	C3	O7	120.526
C2	C1	C3	107.983	C2	C1	H8	110.814
C2	C1	H9	107.988	C2	C4	H10	110.312
C2	C4	H11	109.882	C2	C4	H12	109.201
C3	C1	H8	107.988	C3	C1	H9	110.814
C3	C5	H13	110.312	C3	C5	H14	109.882
C3	C5	H15	109.201	C4	C2	O6	122.995
C5	C3	O7	122.995	H8	C1	H9	111.217
H10	C4	H11	110.872	H10	C4	H12	109.735
H11	C4	H12	106.762	H13	C5	H14	110.872
H13	C5	H15	109.735	H14	C5	H15	106.762

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	1.220
2	C	0.257
3	C	0.257
4	C	0.746
5	C	0.746
6	O	-0.584
7	O	-0.584
8	H	-0.473
9	H	-0.473
10	H	-0.281
11	H	-0.180
12	H	-0.095
13	H	-0.281
14	H	-0.180
15	H	-0.095

	x	y	z
x	11.027	-0.352	0.000
y	-0.352	11.289	0.000
z	0.000	0.000	8.488

<r²>	233.030
(<r²>)^1/2	15.265

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)