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	hartrees
Energy at 0K	-344.305107
Energy at 298.15K	-344.313541
HF Energy	-343.561774
Nuclear repulsion energy	291.715225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3013	8.55
2	A	3094	2969	10.29
3	A	3049	2926	4.30
4	A	3026	2903	0.10
5	A	1741	1671	5.59
6	A	1537	1475	0.54
7	A	1530	1468	23.55
8	A	1520	1459	9.64
9	A	1461	1402	6.10
10	A	1312	1259	26.84
11	A	1184	1136	2.28
12	A	1119	1074	0.21
13	A	993	953	0.76
14	A	799	767	0.02
15	A	632	607	1.44
16	A	486	466	8.52
17	A	330	316	0.65
18	A	163	157	0.09
19	A	146	140	1.17
20	A	49	47	8.64
21	B	3140	3013	10.90
22	B	3115	2989	7.27
23	B	3094	2969	3.82
24	B	3026	2903	6.48
25	B	1724	1654	135.11
26	B	1534	1472	20.39
27	B	1529	1468	12.38
28	B	1462	1403	59.72
29	B	1319	1265	51.59
30	B	1250	1199	155.54
31	B	1091	1047	5.35
32	B	1057	1015	0.78
33	B	933	895	4.78
34	B	816	783	2.35
35	B	547	524	26.77
36	B	500	480	2.61
37	B	410	394	1.33
38	B	157	151	0.21
39	B	39	37	11.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.009
C2	0.000	1.254	0.114
C3	0.000	-1.254	0.114
C4	-1.353	1.772	-0.349
C5	1.353	-1.772	-0.349
O6	1.078	1.780	-0.237
O7	-1.078	-1.780	-0.237
H8	-0.901	-0.021	1.641
H9	0.901	0.021	1.641
H10	-1.208	2.553	-1.108
H11	-1.954	0.945	-0.764
H12	-1.910	2.192	0.507
H13	1.208	-2.553	-1.108
H14	1.954	-0.945	-0.764
H15	1.910	-2.192	0.507

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5406	1.5406	2.6101	2.6101	2.4250	2.4250	1.1008	1.1008	3.5292	2.8020	2.9503	3.5292	2.8020	2.9503
C2	1.5406		2.5084	1.5208	3.3468	1.2493	3.2389	2.1838	2.1594	2.1538	2.1639	2.1635	4.1766	3.0699	3.9595
C3	1.5406	2.5084		3.3468	1.5208	3.2389	1.2493	2.1594	2.1838	4.1766	3.0699	3.9595	2.1538	2.1639	2.1635
C4	2.6101	1.5208	3.3468		4.4588	2.4335	3.5642	2.7159	3.4790	1.0985	1.1027	1.1036	5.0831	4.2999	5.2048
C5	2.6101	3.3468	1.5208	4.4588		3.5642	2.4335	3.4790	2.7159	5.0831	4.2999	5.2048	1.0985	1.1027	1.1036
O6	2.4250	1.2493	3.2389	2.4335	3.5642		4.1617	3.2685	2.5785	2.5656	3.1881	3.1060	4.4212	2.9107	4.1257
O7	2.4250	3.2389	1.2493	3.5642	2.4335	4.1617		2.5785	3.2685	4.4212	2.9107	4.1257	2.5656	3.1881	3.1060
H8	1.1008	2.1838	2.1594	2.7159	3.4790	3.2685	2.5785		1.8026	3.7778	2.7968	2.6836	4.2909	3.8449	3.7282
H9	1.1008	2.1594	2.1838	3.4790	2.7159	2.5785	3.2685	1.8026		4.2909	3.8449	3.7282	3.7778	2.7968	2.6836
H10	3.5292	2.1538	4.1766	1.0985	5.0831	2.5656	4.4212	3.7778	4.2909		1.8047	1.7967	5.6483	4.7277	5.9026
H11	2.8020	2.1639	3.0699	1.1027	4.2999	3.1881	2.9107	2.7968	3.8449	1.8047		1.7805	4.7277	4.3406	5.1363
H12	2.9503	2.1635	3.9595	1.1036	5.2048	3.1060	4.1257	2.6836	3.7282	1.7967	1.7805		5.9026	5.1363	5.8145
H13	3.5292	4.1766	2.1538	5.0831	1.0985	4.4212	2.5656	4.2909	3.7778	5.6483	4.7277	5.9026		1.8047	1.7967
H14	2.8020	3.0699	2.1639	4.2999	1.1027	2.9107	3.1881	3.8449	2.7968	4.7277	4.3406	5.1363	1.8047		1.7805
H15	2.9503	3.9595	2.1635	5.2048	1.1036	4.1257	3.1060	3.7282	2.6836	5.9026	5.1363	5.8145	1.7967	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.982	C1	C2	O6	120.370
C1	C3	C5	116.982	C1	C3	O7	120.370
C2	C1	C3	108.996	C2	C1	H8	110.427
C2	C1	H9	108.527	C2	C4	H10	109.568
C2	C4	H11	110.115	C2	C4	H12	110.032
C3	C1	H8	108.527	C3	C1	H9	110.427
C3	C5	H13	109.568	C3	C5	H14	110.115
C3	C5	H15	110.032	C4	C2	O6	122.611
C5	C3	O7	122.611	H8	C1	H9	109.929
H10	C4	H11	110.146	H10	C4	H12	109.347
H11	C4	H12	107.605	H13	C5	H14	110.146
H13	C5	H15	109.347	H14	C5	H15	107.605

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CCD/6-31G

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: CCD/6-31G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)