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	hartrees
Energy at 0K	-344.939896
Energy at 298.15K	-344.948362
HF Energy	-343.772677
Nuclear repulsion energy	295.214665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3174	7.62
2	A	3123	3123	7.63
3	A	3089	3089	4.06
4	A	3048	3048	0.36
5	A	1801	1801	17.18
6	A	1475	1475	13.10
7	A	1470	1470	5.41
8	A	1458	1458	6.66
9	A	1397	1397	7.32
10	A	1287	1287	16.22
11	A	1144	1144	0.46
12	A	1078	1078	0.09
13	A	952	952	0.91
14	A	804	804	0.09
15	A	630	630	1.01
16	A	489	489	8.08
17	A	316	316	0.80
18	A	168	168	0.03
19	A	144	144	0.91
20	A	49	49	7.94
21	B	3174	3174	8.75
22	B	3162	3162	6.66
23	B	3123	3123	1.52
24	B	3048	3048	4.75
25	B	1778	1778	300.83
26	B	1472	1472	1.34
27	B	1464	1464	23.15
28	B	1396	1396	72.77
29	B	1278	1278	130.02
30	B	1210	1210	62.52
31	B	1064	1064	2.51
32	B	998	998	0.56
33	B	914	914	7.35
34	B	822	822	4.30
35	B	545	545	26.01
36	B	494	494	2.94
37	B	405	405	2.28
38	B	166	166	0.01
39	B	63	63	12.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.025
C2	0.000	1.232	0.108
C3	0.000	-1.232	0.108
C4	-1.358	1.750	-0.321
C5	1.358	-1.750	-0.321
O6	1.051	1.718	-0.277
O7	-1.051	-1.718	-0.277
H8	-0.907	-0.030	1.646
H9	0.907	0.030	1.646
H10	-1.241	2.529	-1.086
H11	-1.968	0.914	-0.702
H12	-1.881	2.163	0.559
H13	1.241	-2.529	-1.086
H14	1.968	-0.914	-0.702
H15	1.881	-2.163	0.559

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5357	1.5357	2.5918	2.5918	2.3987	2.3987	1.0998	1.0998	3.5203	2.7730	2.9041	3.5203	2.7730	2.9041
C2	1.5357		2.4640	1.5153	3.3046	1.2209	3.1555	2.1864	2.1523	2.1560	2.1517	2.1468	4.1363	3.0220	3.9073
C3	1.5357	2.4640		3.3046	1.5153	3.1555	1.2209	2.1523	2.1864	4.1363	3.0220	3.9073	2.1560	2.1517	2.1468
C4	2.5918	1.5153	3.3046		4.4300	2.4099	3.4818	2.6905	3.4579	1.0982	1.1030	1.1038	5.0643	4.2779	5.1551
C5	2.5918	3.3046	1.5153	4.4300		3.4818	2.4099	3.4579	2.6905	5.0643	4.2779	5.1551	1.0982	1.1030	1.1038
O6	2.3987	1.2209	3.1555	2.4099	3.4818		4.0285	3.2545	2.5632	2.5626	3.1533	3.0819	4.3271	2.8188	4.0558
O7	2.3987	3.1555	1.2209	3.4818	2.4099	4.0285		2.5632	3.2545	4.3271	2.8188	4.0558	2.5626	3.1533	3.0819
H8	1.0998	2.1864	2.1523	2.6905	3.4579	3.2545	2.5632		1.8157	3.7580	2.7435	2.6340	4.2807	3.8157	3.6751
H9	1.0998	2.1523	2.1864	3.4579	2.6905	2.5632	3.2545	1.8157		4.2807	3.8157	3.6751	3.7580	2.7435	2.6340
H10	3.5203	2.1560	4.1363	1.0982	5.0643	2.5626	4.3271	3.7580	4.2807		1.8121	1.8030	5.6334	4.7217	5.8707
H11	2.7730	2.1517	3.0220	1.1030	4.2779	3.1533	2.8188	2.7435	3.8157	1.8121		1.7769	4.7217	4.3392	5.0862
H12	2.9041	2.1468	3.9073	1.1038	5.1551	3.0819	4.0558	2.6340	3.6751	1.8030	1.7769		5.8707	5.0862	5.7329
H13	3.5203	4.1363	2.1560	5.0643	1.0982	4.3271	2.5626	4.2807	3.7580	5.6334	4.7217	5.8707		1.8121	1.8030
H14	2.7730	3.0220	2.1517	4.2779	1.1030	2.8188	3.1533	3.8157	2.7435	4.7217	4.3392	5.0862	1.8121		1.7769
H15	2.9041	3.9073	2.1468	5.1551	1.1038	4.0558	3.0819	3.6751	2.6340	5.8707	5.0862	5.7329	1.8030	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.310	C1	C2	O6	120.531
C1	C3	C5	116.310	C1	C3	O7	120.531
C2	C1	C3	106.688	C2	C1	H8	111.028
C2	C1	H9	108.369	C2	C4	H10	110.148
C2	C4	H11	109.523	C2	C4	H12	109.092
C3	C1	H8	108.369	C3	C1	H9	111.028
C3	C5	H13	110.148	C3	C5	H14	109.523
C3	C5	H15	109.092	C4	C2	O6	123.108
C5	C3	O7	123.108	H8	C1	H9	111.273
H10	C4	H11	110.821	H10	C4	H12	109.936
H11	C4	H12	107.261	H13	C5	H14	110.821
H13	C5	H15	109.936	H14	C5	H15	107.261

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)