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	hartrees
Energy at 0K	-344.870276
Energy at 298.15K	-344.878841
HF Energy	-343.752798
Nuclear repulsion energy	295.391977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3200	6.67
2	A	3155	3155	6.91
3	A	3109	3109	4.07
4	A	3073	3073	0.09
5	A	1846	1846	18.66
6	A	1482	1482	9.56
7	A	1479	1479	12.43
8	A	1466	1466	6.73
9	A	1403	1403	8.09
10	A	1290	1290	20.76
11	A	1150	1150	0.84
12	A	1085	1085	0.23
13	A	957	957	1.11
14	A	809	809	0.21
15	A	633	633	1.34
16	A	492	492	7.41
17	A	320	320	0.61
18	A	184	184	0.02
19	A	149	149	0.84
20	A	60	60	6.31
21	B	3200	3200	7.25
22	B	3183	3183	6.80
23	B	3155	3155	1.47
24	B	3073	3073	6.32
25	B	1827	1827	255.08
26	B	1479	1479	1.19
27	B	1471	1471	20.61
28	B	1403	1403	83.22
29	B	1291	1291	125.88
30	B	1214	1214	75.83
31	B	1072	1072	2.15
32	B	1006	1006	0.49
33	B	921	921	7.58
34	B	829	829	3.55
35	B	549	549	25.72
36	B	502	502	3.36
37	B	413	413	0.97
38	B	183	183	0.23
39	B	61	61	10.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.018
C2	0.000	1.234	0.104
C3	0.000	-1.234	0.104
C4	-1.367	1.748	-0.304
C5	1.367	-1.748	-0.304
O6	1.043	1.717	-0.292
O7	-1.043	-1.717	-0.292
H8	-0.907	-0.030	1.642
H9	0.907	0.030	1.642
H10	-1.267	2.512	-1.089
H11	-1.988	0.906	-0.654
H12	-1.870	2.184	0.578
H13	1.267	-2.512	-1.089
H14	1.988	-0.906	-0.654
H15	1.870	-2.184	0.578

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5357	1.5357	2.5831	2.5831	2.3985	2.3985	1.1010	1.1010	3.5146	2.7510	2.9090	3.5146	2.7510	2.9090
C2	1.5357		2.4687	1.5164	3.3063	1.2158	3.1554	2.1873	2.1534	2.1586	2.1531	2.1505	4.1307	3.0179	3.9253
C3	1.5357	2.4687		3.3063	1.5164	3.1554	1.2158	2.1534	2.1873	4.1307	3.0179	3.9253	2.1586	2.1531	2.1505
C4	2.5831	1.5164	3.3063		4.4387	2.4103	3.4806	2.6757	3.4508	1.0997	1.1038	1.1047	5.0698	4.2925	5.1693
C5	2.5831	3.3063	1.5164	4.4387		3.4806	2.4103	3.4508	2.6757	5.0698	4.2925	5.1693	1.0997	1.1038	1.1047
O6	2.3985	1.2158	3.1554	2.4103	3.4806		4.0182	3.2548	2.5703	2.5691	3.1588	3.0762	4.3093	2.8114	4.0818
O7	2.3985	3.1554	1.2158	3.4806	2.4103	4.0182		2.5703	3.2548	4.3093	2.8114	4.0818	2.5691	3.1588	3.0762
H8	1.1010	2.1873	2.1534	2.6757	3.4508	3.2548	2.5703		1.8141	3.7479	2.7047	2.6387	4.2825	3.7970	3.6722
H9	1.1010	2.1534	2.1873	3.4508	2.6757	2.5703	3.2548	1.8141		4.2825	3.7970	3.6722	3.7479	2.7047	2.6387
H10	3.5146	2.1586	4.1307	1.0997	5.0698	2.5691	4.3093	3.7479	4.2825		1.8138	1.8026	5.6266	4.7397	5.8882
H11	2.7510	2.1531	3.0179	1.1038	4.2925	3.1588	2.8114	2.7047	3.7970	1.8138		1.7788	4.7397	4.3698	5.0945
H12	2.9090	2.1505	3.9253	1.1047	5.1693	3.0762	4.0818	2.6387	3.6722	1.8026	1.7788		5.8882	5.0945	5.7511
H13	3.5146	4.1307	2.1586	5.0698	1.0997	4.3093	2.5691	4.2825	3.7479	5.6266	4.7397	5.8882		1.8138	1.8026
H14	2.7510	3.0179	2.1531	4.2925	1.1038	2.8114	3.1588	3.7970	2.7047	4.7397	4.3698	5.0945	1.8138		1.7788
H15	2.9090	3.9253	2.1505	5.1693	1.1047	4.0818	3.0762	3.6722	2.6387	5.8882	5.0945	5.7511	1.8026	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.627	C1	C2	O6	120.876
C1	C3	C5	115.627	C1	C3	O7	120.876
C2	C1	C3	106.978	C2	C1	H8	111.036
C2	C1	H9	108.388	C2	C4	H10	110.185
C2	C4	H11	109.510	C2	C4	H12	109.262
C3	C1	H8	108.388	C3	C1	H9	111.036
C3	C5	H13	110.185	C3	C5	H14	109.510
C3	C5	H15	109.262	C4	C2	O6	123.440
C5	C3	O7	123.440	H8	C1	H9	110.951
H10	C4	H11	110.806	H10	C4	H12	109.711
H11	C4	H12	107.310	H13	C5	H14	110.806
H13	C5	H15	109.711	H14	C5	H15	107.310

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CCSD=FULL/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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All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)