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	hartrees
Energy at 0K	-343.524255
Energy at 298.15K	-343.533007
HF Energy	-343.524255
Nuclear repulsion energy	298.069582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3064	5.47
2	A	3131	3006	2.21
3	A	3127	3002	0.01
4	A	3066	2943	0.12
5	A	1789	1717	11.32
6	A	1535	1473	26.83
7	A	1526	1465	1.39
8	A	1503	1442	21.08
9	A	1436	1379	7.12
10	A	1290	1238	31.76
11	A	1167	1121	5.62
12	A	1127	1082	4.21
13	A	963	924	1.02
14	A	803	771	0.01
15	A	649	623	1.44
16	A	480	461	5.31
17	A	344	330	1.16
18	A	220	212	0.36
19	A	159	153	0.32
20	A	76	73	6.54
21	B	3207	3078	1.74
22	B	3191	3063	3.80
23	B	3130	3005	0.30
24	B	3065	2942	2.57
25	B	1765	1694	188.03
26	B	1534	1473	8.47
27	B	1521	1460	34.17
28	B	1437	1379	142.86
29	B	1284	1233	72.12
30	B	1192	1145	234.97
31	B	1085	1041	15.44
32	B	1048	1006	0.86
33	B	910	873	32.15
34	B	802	770	9.78
35	B	550	528	22.21
36	B	515	495	6.18
37	B	432	415	0.82
38	B	220	211	1.61
39	B	61	58	12.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.054
C2	0.000	1.209	0.115
C3	0.000	-1.209	0.115
C4	-1.387	1.603	-0.320
C5	1.387	-1.603	-0.320
O6	1.045	1.713	-0.295
O7	-1.045	-1.713	-0.295
H8	-0.907	-0.012	1.663
H9	0.907	0.012	1.663
H10	-1.345	2.300	-1.159
H11	-1.941	0.695	-0.592
H12	-1.916	2.073	0.520
H13	1.345	-2.300	-1.159
H14	1.941	-0.695	-0.592
H15	1.916	-2.073	0.520

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5312	1.5312	2.5266	2.5266	2.4181	2.4181	1.0918	1.0918	3.4640	2.6384	2.8732	3.4640	2.6384	2.8732
C2	1.5312		2.4180	1.5062	3.1659	1.2301	3.1301	2.1700	2.1566	2.1499	2.1283	2.1407	3.9682	2.8094	3.8221
C3	1.5312	2.4180		3.1659	1.5062	3.1301	1.2301	2.1566	2.1700	3.9682	2.8094	3.8221	2.1499	2.1283	2.1407
C4	2.5266	1.5062	3.1659		4.2406	2.4344	3.3342	2.6020	3.4240	1.0915	1.0978	1.0978	4.8385	4.0540	5.0135
C5	2.5266	3.1659	1.5062	4.2406		3.3342	2.4344	3.4240	2.6020	4.8385	4.0540	5.0135	1.0915	1.0978	1.0978
O6	2.4181	1.2301	3.1301	2.4344	3.3342		4.0128	3.2582	2.5973	2.6080	3.1679	3.0920	4.1162	2.5869	3.9698
O7	2.4181	3.1301	1.2301	3.3342	2.4344	4.0128		2.5973	3.2582	4.1162	2.5869	3.9698	2.6080	3.1679	3.0920
H8	1.0918	2.1700	2.1566	2.6020	3.4240	3.2582	2.5973		1.8132	3.6742	2.5796	2.5832	4.2740	3.6957	3.6772
H9	1.0918	2.1566	2.1700	3.4240	2.6020	2.5973	3.2582	1.8132		4.2740	3.6957	3.6772	3.6742	2.5796	2.5832
H10	3.4640	2.1499	3.9682	1.0915	4.8385	2.6080	4.1162	3.6742	4.2740		1.8032	1.7876	5.3297	4.4826	5.7081
H11	2.6384	2.1283	2.8094	1.0978	4.0540	3.1679	2.5869	2.5796	3.6957	1.8032		1.7707	4.4826	4.1231	4.8762
H12	2.8732	2.1407	3.8221	1.0978	5.0135	3.0920	3.9698	2.5832	3.6772	1.7876	1.7707		5.7081	4.8762	5.6461
H13	3.4640	3.9682	2.1499	4.8385	1.0915	4.1162	2.6080	4.2740	3.6742	5.3297	4.4826	5.7081		1.8032	1.7876
H14	2.6384	2.8094	2.1283	4.0540	1.0978	2.5869	3.1679	3.6957	2.5796	4.4826	4.1231	4.8762	1.8032		1.7707
H15	2.8732	3.8221	2.1407	5.0135	1.0978	3.9698	3.0920	3.6772	2.5832	5.7081	4.8762	5.6461	1.7876	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.565	C1	C2	O6	121.870
C1	C3	C5	112.565	C1	C3	O7	121.870
C2	C1	C3	104.287	C2	C1	H8	110.526
C2	C1	H9	109.466	C2	C4	H10	110.694
C2	C4	H11	108.619	C2	C4	H12	109.588
C3	C1	H8	109.466	C3	C1	H9	110.526
C3	C5	H13	110.694	C3	C5	H14	108.619
C3	C5	H15	109.588	C4	C2	O6	125.360
C5	C3	O7	125.360	H8	C1	H9	112.277
H10	C4	H11	110.900	H10	C4	H12	109.468
H11	C4	H12	107.507	H13	C5	H14	110.900
H13	C5	H15	109.468	H14	C5	H15	107.507

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: HSEh1PBE/3-21G*

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	-0.613
2	C	0.436
3	C	0.436
4	C	-0.708
5	C	-0.708
6	O	-0.442
7	O	-0.442
8	H	0.260
9	H	0.260
10	H	0.252
11	H	0.261
12	H	0.248
13	H	0.252
14	H	0.261
15	H	0.248

	x	y	z
x	8.405	-0.217	0.000
y	-0.217	8.207	0.000
z	0.000	0.000	6.271

<r²>	222.038
(<r²>)^1/2	14.901

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)