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	hartrees
Energy at 0K	-344.984282
Energy at 298.15K	-344.992839
HF Energy	-343.843323
Nuclear repulsion energy	296.678224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3030	7.68
2	A	3149	2985	8.68
3	A	3116	2954	4.19
4	A	3076	2916	0.37
5	A	1856	1760	18.82
6	A	1514	1435	3.19
7	A	1504	1426	22.21
8	A	1498	1420	2.37
9	A	1434	1359	4.56
10	A	1307	1239	21.13
11	A	1177	1116	1.08
12	A	1102	1045	0.01
13	A	971	920	1.43
14	A	808	766	0.14
15	A	631	599	1.16
16	A	503	477	7.54
17	A	325	308	0.65
18	A	169	160	0.02
19	A	148	141	1.16
20	A	50	48	7.69
21	B	3196	3030	9.43
22	B	3185	3019	7.24
23	B	3149	2985	1.76
24	B	3076	2916	5.03
25	B	1835	1740	271.32
26	B	1505	1426	10.27
27	B	1502	1423	13.13
28	B	1433	1359	64.35
29	B	1317	1249	88.20
30	B	1230	1166	121.28
31	B	1090	1034	3.78
32	B	1024	970	0.59
33	B	929	881	10.18
34	B	826	783	4.45
35	B	562	532	24.22
36	B	504	477	2.96
37	B	417	396	1.56
38	B	167	158	0.00
39	B	63	60	11.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.003
C2	0.000	1.232	0.098
C3	0.000	-1.232	0.098
C4	-1.354	1.771	-0.291
C5	1.354	-1.771	-0.291
O6	1.039	1.707	-0.294
O7	-1.039	-1.707	-0.294
H8	-0.896	-0.027	1.622
H9	0.896	0.027	1.622
H10	-1.245	2.550	-1.043
H11	-1.980	0.960	-0.668
H12	-1.847	2.180	0.595
H13	1.245	-2.550	-1.043
H14	1.980	-0.960	-0.668
H15	1.847	-2.180	0.595

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5284	1.5284	2.5780	2.5780	2.3825	2.3825	1.0895	1.0895	3.4984	2.7630	2.8864	3.4984	2.7630	2.8864
C2	1.5284		2.4639	1.5088	3.3174	1.2081	3.1419	2.1702	2.1393	2.1425	2.1407	2.1347	4.1422	3.0516	3.9115
C3	1.5284	2.4639		3.3174	1.5088	3.1419	1.2081	2.1393	2.1702	4.1422	3.0516	3.9115	2.1425	2.1407	2.1347
C4	2.5780	1.5088	3.3174		4.4594	2.3941	3.4927	2.6654	3.4303	1.0878	1.0920	1.0931	5.0989	4.3266	5.1621
C5	2.5780	3.3174	1.5088	4.4594		3.4927	2.3941	3.4303	2.6654	5.0989	4.3266	5.1621	1.0878	1.0920	1.0931
O6	2.3825	1.2081	3.1419	2.3941	3.4927		3.9970	3.2287	2.5525	2.5473	3.1328	3.0567	4.3277	2.8527	4.0687
O7	2.3825	3.1419	1.2081	3.4927	2.3941	3.9970		2.5525	3.2287	4.3277	2.8527	4.0687	2.5473	3.1328	3.0567
H8	1.0895	2.1702	2.1393	2.6654	3.4303	3.2287	2.5525		1.7931	3.7236	2.7190	2.6137	4.2488	3.7931	3.6354
H9	1.0895	2.1393	2.1702	3.4303	2.6654	2.5525	3.2287	1.7931		4.2488	3.7931	3.6354	3.7236	2.7190	2.6137
H10	3.4984	2.1425	4.1422	1.0878	5.0989	2.5473	4.3277	3.7236	4.2488		1.7918	1.7832	5.6763	4.7818	5.8839
H11	2.7630	2.1407	3.0516	1.0920	4.3266	3.1328	2.8527	2.7190	3.7931	1.7918		1.7610	4.7818	4.4012	5.1090
H12	2.8864	2.1347	3.9115	1.0931	5.1621	3.0567	4.0687	2.6137	3.6354	1.7832	1.7610		5.8839	5.1090	5.7147
H13	3.4984	4.1422	2.1425	5.0989	1.0878	4.3277	2.5473	4.2488	3.7236	5.6763	4.7818	5.8839		1.7918	1.7832
H14	2.7630	3.0516	2.1407	4.3266	1.0920	2.8527	3.1328	3.7931	2.7190	4.7818	4.4012	5.1090	1.7918		1.7610
H15	2.8864	3.9115	2.1347	5.1621	1.0931	4.0687	3.0567	3.6354	2.6137	5.8839	5.1090	5.7147	1.7832	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.164	C1	C2	O6	120.620
C1	C3	C5	116.164	C1	C3	O7	120.620
C2	C1	C3	107.420	C2	C1	H8	110.877
C2	C1	H9	108.440	C2	C4	H10	110.144
C2	C4	H11	109.750	C2	C4	H12	109.217
C3	C1	H8	108.440	C3	C1	H9	110.877
C3	C5	H13	110.144	C3	C5	H14	109.750
C3	C5	H15	109.217	C4	C2	O6	123.193
C5	C3	O7	123.193	H8	C1	H9	110.742
H10	C4	H11	110.575	H10	C4	H12	109.701
H11	C4	H12	107.402	H13	C5	H14	110.575
H13	C5	H15	109.701	H14	C5	H15	107.402

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CCD/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)