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	hartrees
Energy at 0K	-345.688277
Energy at 298.15K	-345.696763
HF Energy	-345.688277
Nuclear repulsion energy	297.435700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3065	5.91
2	A	3139	3007	3.99
3	A	3109	2978	2.39
4	A	3064	2935	0.48
5	A	1826	1749	21.15
6	A	1453	1392	15.83
7	A	1446	1385	8.24
8	A	1432	1372	8.58
9	A	1375	1317	7.89
10	A	1275	1221	16.96
11	A	1132	1084	0.70
12	A	1063	1018	0.56
13	A	939	900	0.55
14	A	802	768	0.11
15	A	627	600	1.49
16	A	487	466	6.91
17	A	318	305	0.91
18	A	172	165	0.00
19	A	146	139	0.76
20	A	58	55	8.54
21	B	3200	3065	7.02
22	B	3190	3056	4.66
23	B	3139	3007	0.15
24	B	3063	2934	1.77
25	B	1796	1721	382.86
26	B	1448	1387	1.58
27	B	1437	1377	24.72
28	B	1370	1312	111.91
29	B	1241	1188	201.31
30	B	1191	1141	69.88
31	B	1049	1005	3.93
32	B	977	936	1.18
33	B	900	862	14.31
34	B	824	790	8.49
35	B	543	520	27.76
36	B	499	478	2.16
37	B	403	386	2.41
38	B	170	163	0.08
39	B	72	69	12.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.008
C2	0.000	1.226	0.103
C3	0.000	-1.226	0.103
C4	-1.344	1.746	-0.309
C5	1.344	-1.746	-0.309
O6	1.043	1.708	-0.280
O7	-1.043	-1.708	-0.280
H8	-0.903	-0.032	1.622
H9	0.903	0.032	1.622
H10	-1.237	2.514	-1.077
H11	-1.968	0.917	-0.665
H12	-1.850	2.167	0.570
H13	1.237	-2.514	-1.077
H14	1.968	-0.917	-0.665
H15	1.850	-2.167	0.570

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5240	1.5240	2.5669	2.5669	2.3798	2.3798	1.0930	1.0930	3.4919	2.7409	2.8828	3.4919	2.7409	2.8828
C2	1.5240		2.4520	1.4990	3.2878	1.2109	3.1376	2.1696	2.1337	2.1398	2.1349	2.1275	4.1116	3.0094	3.8929
C3	1.5240	2.4520		3.2878	1.4990	3.1376	1.2109	2.1337	2.1696	4.1116	3.0094	3.8929	2.1398	2.1349	2.1275
C4	2.5669	1.4990	3.2878		4.4074	2.3877	3.4678	2.6614	3.4235	1.0912	1.0967	1.0975	5.0397	4.2655	5.1273
C5	2.5669	3.2878	1.4990	4.4074		3.4678	2.3877	3.4235	2.6614	5.0397	4.2655	5.1273	1.0912	1.0967	1.0975
O6	2.3798	1.2109	3.1376	2.3877	3.4678		4.0030	3.2299	2.5396	2.5457	3.1368	3.0494	4.3010	2.8106	4.0490
O7	2.3798	3.1376	1.2109	3.4678	2.3877	4.0030		2.5396	3.2299	4.3010	2.8106	4.0490	2.5457	3.1368	3.0494
H8	1.0930	2.1696	2.1337	2.6614	3.4235	3.2299	2.5396		1.8075	3.7248	2.6956	2.6151	4.2457	3.7764	3.6398
H9	1.0930	2.1337	2.1696	3.4235	2.6614	2.5396	3.2299	1.8075		4.2457	3.7764	3.6398	3.7248	2.6956	2.6151
H10	3.4919	2.1398	4.1116	1.0912	5.0397	2.5457	4.3010	3.7248	4.2457		1.8033	1.7907	5.6030	4.7132	5.8438
H11	2.7409	2.1349	3.0094	1.0967	4.2655	3.1368	2.8106	2.6956	3.7764	1.8033		1.7610	4.7132	4.3428	5.0613
H12	2.8828	2.1275	3.8929	1.0975	5.1273	3.0494	4.0490	2.6151	3.6398	1.7907	1.7610		5.8438	5.0613	5.6987
H13	3.4919	4.1116	2.1398	5.0397	1.0912	4.3010	2.5457	4.2457	3.7248	5.6030	4.7132	5.8438		1.8033	1.7907
H14	2.7409	3.0094	2.1349	4.2655	1.0967	2.8106	3.1368	3.7764	2.6956	4.7132	4.3428	5.0613	1.8033		1.7610
H15	2.8828	3.8929	2.1275	5.1273	1.0975	4.0490	3.0494	3.6398	2.6151	5.8438	5.0613	5.6987	1.7907	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.233	C1	C2	O6	120.531
C1	C3	C5	116.233	C1	C3	O7	120.531
C2	C1	C3	107.124	C2	C1	H8	110.932
C2	C1	H9	108.109	C2	C4	H10	110.413
C2	C4	H11	109.694	C2	C4	H12	109.064
C3	C1	H8	108.109	C3	C1	H9	110.932
C3	C5	H13	110.413	C3	C5	H14	109.694
C3	C5	H15	109.064	C4	C2	O6	123.202
C5	C3	O7	123.202	H8	C1	H9	111.554
H10	C4	H11	111.023	H10	C4	H12	109.807
H11	C4	H12	106.754	H13	C5	H14	111.023
H13	C5	H15	109.807	H14	C5	H15	106.754

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B1B95/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	1.019
2	C	0.224
3	C	0.224
4	C	0.561
5	C	0.561
6	O	-0.604
7	O	-0.604
8	H	-0.372
9	H	-0.372
10	H	-0.195
11	H	-0.118
12	H	-0.004
13	H	-0.195
14	H	-0.118
15	H	-0.004

	x	y	z
x	10.785	-0.317	0.000
y	-0.317	10.951	0.000
z	0.000	0.000	8.329

<r²>	228.282
(<r²>)^1/2	15.109

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)