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	hartrees
Energy at 0K	-344.853094
Energy at 298.15K	-344.861688
HF Energy	-343.754046
Nuclear repulsion energy	295.936660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3032	6.13
2	A	3177	2988	5.47
3	A	3132	2945	3.28
4	A	3095	2910	0.11
5	A	1893	1780	18.88
6	A	1485	1396	12.31
7	A	1482	1393	12.08
8	A	1469	1381	6.52
9	A	1407	1323	8.96
10	A	1294	1217	21.34
11	A	1155	1086	1.04
12	A	1090	1025	0.23
13	A	960	903	0.89
14	A	813	765	0.17
15	A	636	598	1.58
16	A	497	468	7.55
17	A	322	303	0.63
18	A	185	174	0.02
19	A	149	141	0.82
20	A	60	56	6.46
21	B	3224	3032	6.31
22	B	3207	3015	6.18
23	B	3177	2988	1.34
24	B	3095	2910	4.51
25	B	1874	1762	267.88
26	B	1482	1393	1.17
27	B	1473	1385	20.38
28	B	1406	1322	93.08
29	B	1293	1216	129.48
30	B	1217	1144	76.22
31	B	1077	1012	1.54
32	B	1008	948	0.50
33	B	925	869	6.63
34	B	834	784	3.56
35	B	554	521	27.34
36	B	507	476	3.27
37	B	414	389	1.10
38	B	184	173	0.22
39	B	61	58	10.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.018
C2	0.000	1.234	0.105
C3	0.000	-1.234	0.105
C4	-1.365	1.746	-0.309
C5	1.365	-1.746	-0.309
O6	1.039	1.716	-0.285
O7	-1.039	-1.716	-0.285
H8	-0.906	-0.030	1.640
H9	0.906	0.030	1.640
H10	-1.262	2.511	-1.090
H11	-1.980	0.903	-0.665
H12	-1.875	2.175	0.570
H13	1.262	-2.511	-1.090
H14	1.980	-0.903	-0.665
H15	1.875	-2.175	0.570

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5349	1.5349	2.5826	2.5826	2.3920	2.3920	1.0994	1.0994	3.5127	2.7514	2.9062	3.5127	2.7514	2.9062
C2	1.5349		2.4677	1.5150	3.3031	1.2097	3.1520	2.1854	2.1509	2.1565	2.1504	2.1488	4.1284	3.0137	3.9180
C3	1.5349	2.4677		3.3031	1.5150	3.1520	1.2097	2.1509	2.1854	4.1284	3.0137	3.9180	2.1565	2.1504	2.1488
C4	2.5826	1.5150	3.3031		4.4314	2.4034	3.4775	2.6766	3.4490	1.0981	1.1025	1.1032	5.0624	4.2817	5.1611
C5	2.5826	3.3031	1.5150	4.4314		3.4775	2.4034	3.4490	2.6766	5.0624	4.2817	5.1611	1.0981	1.1025	1.1032
O6	2.3920	1.2097	3.1520	2.4034	3.4775		4.0124	3.2461	2.5626	2.5633	3.1496	3.0707	4.3093	2.8098	4.0709
O7	2.3920	3.1520	1.2097	3.4775	2.4034	4.0124		2.5626	3.2461	4.3093	2.8098	4.0709	2.5633	3.1496	3.0707
H8	1.0994	2.1854	2.1509	2.6766	3.4490	3.2461	2.5626		1.8124	3.7467	2.7094	2.6360	4.2784	3.7955	3.6711
H9	1.0994	2.1509	2.1854	3.4490	2.6766	2.5626	3.2461	1.8124		4.2784	3.7955	3.6711	3.7467	2.7094	2.6360
H10	3.5127	2.1565	4.1284	1.0981	5.0624	2.5633	4.3093	3.7467	4.2784		1.8116	1.8007	5.6207	4.7278	5.8781
H11	2.7514	2.1504	3.0137	1.1025	4.2817	3.1496	2.8098	2.7094	3.7955	1.8116		1.7755	4.7278	4.3535	5.0857
H12	2.9062	2.1488	3.9180	1.1032	5.1611	3.0707	4.0709	2.6360	3.6711	1.8007	1.7755		5.8781	5.0857	5.7430
H13	3.5127	4.1284	2.1565	5.0624	1.0981	4.3093	2.5633	4.2784	3.7467	5.6207	4.7278	5.8781		1.8116	1.8007
H14	2.7514	3.0137	2.1504	4.2817	1.1025	2.8098	3.1496	3.7955	2.7094	4.7278	4.3535	5.0857	1.8116		1.7755
H15	2.9062	3.9180	2.1488	5.1611	1.1032	4.0709	3.0707	3.6711	2.6360	5.8781	5.0857	5.7430	1.8007	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.722	C1	C2	O6	120.820
C1	C3	C5	115.722	C1	C3	O7	120.820
C2	C1	C3	107.001	C2	C1	H8	111.037
C2	C1	H9	108.335	C2	C4	H10	110.205
C2	C4	H11	109.468	C2	C4	H12	109.304
C3	C1	H8	108.335	C3	C1	H9	111.037
C3	C5	H13	110.205	C3	C5	H14	109.468
C3	C5	H15	109.304	C4	C2	O6	123.402
C5	C3	O7	123.402	H8	C1	H9	111.032
H10	C4	H11	110.816	H10	C4	H12	109.774
H11	C4	H12	107.214	H13	C5	H14	110.816
H13	C5	H15	109.774	H14	C5	H15	107.214

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP3=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: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)