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	hartrees
Energy at 0K	-344.772501
Energy at 298.15K	-344.781011
HF Energy	-343.723898
Nuclear repulsion energy	295.802098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3039	6.96
2	A	3143	2993	6.74
3	A	3103	2955	2.93
4	A	3071	2925	0.26
5	A	1827	1740	16.45
6	A	1527	1454	1.29
7	A	1523	1450	24.17
8	A	1514	1441	5.20
9	A	1444	1375	8.30
10	A	1315	1253	24.26
11	A	1176	1120	1.08
12	A	1108	1055	0.37
13	A	976	930	0.76
14	A	814	775	0.14
15	A	636	606	1.07
16	A	494	470	8.20
17	A	324	308	0.77
18	A	170	162	0.03
19	A	150	143	1.05
20	A	57	54	7.40
21	B	3191	3039	7.56
22	B	3168	3017	6.03
23	B	3142	2993	1.81
24	B	3071	2925	4.17
25	B	1808	1721	236.32
26	B	1523	1450	5.26
27	B	1520	1447	21.22
28	B	1444	1375	83.46
29	B	1311	1248	131.96
30	B	1236	1177	89.10
31	B	1089	1037	2.90
32	B	1032	983	0.73
33	B	931	887	7.25
34	B	828	789	3.93
35	B	553	526	25.43
36	B	501	477	2.84
37	B	418	398	1.41
38	B	169	161	0.19
39	B	60	57	11.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.020
C2	0.000	1.229	0.108
C3	0.000	-1.229	0.108
C4	-1.356	1.752	-0.307
C5	1.356	-1.752	-0.307
O6	1.053	1.707	-0.290
O7	-1.053	-1.707	-0.290
H8	-0.900	-0.030	1.643
H9	0.900	0.030	1.643
H10	-1.238	2.516	-1.080
H11	-1.974	0.923	-0.673
H12	-1.867	2.183	0.564
H13	1.238	-2.516	-1.080
H14	1.974	-0.923	-0.673
H15	1.867	-2.183	0.564

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5307	1.5307	2.5823	2.5823	2.3951	2.3951	1.0953	1.0953	3.5034	2.7600	2.9090	3.5034	2.7600	2.9090
C2	1.5307		2.4584	1.5110	3.3013	1.2224	3.1443	2.1806	2.1461	2.1449	2.1452	2.1461	4.1196	3.0234	3.9167
C3	1.5307	2.4584		3.3013	1.5110	3.1443	1.2224	2.1461	2.1806	4.1196	3.0234	3.9167	2.1449	2.1452	2.1461
C4	2.5823	1.5110	3.3013		4.4307	2.4089	3.4723	2.6813	3.4434	1.0931	1.0974	1.0982	5.0541	4.2873	5.1609
C5	2.5823	3.3013	1.5110	4.4307		3.4723	2.4089	3.4434	2.6813	5.0541	4.2873	5.1609	1.0931	1.0974	1.0982
O6	2.3951	1.2224	3.1443	2.4089	3.4723		4.0108	3.2508	2.5634	2.5552	3.1504	3.0794	4.3002	2.8131	4.0652
O7	2.3951	3.1443	1.2224	3.4723	2.4089	4.0108		2.5634	3.2508	4.3002	2.8131	4.0652	2.5552	3.1504	3.0794
H8	1.0953	2.1806	2.1461	2.6813	3.4434	3.2508	2.5634		1.8010	3.7438	2.7260	2.6461	4.2626	3.7983	3.6688
H9	1.0953	2.1461	2.1806	3.4434	2.6813	2.5634	3.2508	1.8010		4.2626	3.7983	3.6688	3.7438	2.7260	2.6461
H10	3.5034	2.1449	4.1196	1.0931	5.0541	2.5552	4.3002	3.7438	4.2626		1.8012	1.7913	5.6085	4.7240	5.8679
H11	2.7600	2.1452	3.0234	1.0974	4.2873	3.1504	2.8131	2.7260	3.7983	1.8012		1.7692	4.7240	4.3592	5.0932
H12	2.9090	2.1461	3.9167	1.0982	5.1609	3.0794	4.0652	2.6461	3.6688	1.7913	1.7692		5.8679	5.0932	5.7461
H13	3.5034	4.1196	2.1449	5.0541	1.0931	4.3002	2.5552	4.2626	3.7438	5.6085	4.7240	5.8679		1.8012	1.7913
H14	2.7600	3.0234	2.1452	4.2873	1.0974	2.8131	3.1504	3.7983	2.7260	4.7240	4.3592	5.0932	1.8012		1.7692
H15	2.9090	3.9167	2.1461	5.1609	1.0982	4.0652	3.0794	3.6688	2.6461	5.8679	5.0932	5.7461	1.7913	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.200	C1	C2	O6	120.496
C1	C3	C5	116.200	C1	C3	O7	120.496
C2	C1	C3	106.844	C2	C1	H8	111.191
C2	C1	H9	108.485	C2	C4	H10	109.865
C2	C4	H11	109.636	C2	C4	H12	109.655
C3	C1	H8	108.485	C3	C1	H9	111.191
C3	C5	H13	109.865	C3	C5	H14	109.636
C3	C5	H15	109.655	C4	C2	O6	123.242
C5	C3	O7	123.242	H8	C1	H9	110.593
H10	C4	H11	110.622	H10	C4	H12	109.658
H11	C4	H12	107.366	H13	C5	H14	110.622
H13	C5	H15	109.658	H14	C5	H15	107.366

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)