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	hartrees
Energy at 0K	-342.401824
Energy at 298.15K	-342.410601
HF Energy	-341.799469
Nuclear repulsion energy	296.535165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3024	6.71
2	A	3206	2983	4.97
3	A	3190	2969	1.24
4	A	3145	2926	0.08
5	A	1846	1718	9.16
6	A	1602	1491	22.97
7	A	1598	1487	0.80
8	A	1575	1466	16.21
9	A	1509	1404	6.75
10	A	1334	1241	30.09
11	A	1213	1128	7.54
12	A	1179	1097	2.03
13	A	996	927	2.35
14	A	814	758	0.01
15	A	660	614	0.92
16	A	494	459	8.64
17	A	345	321	0.80
18	A	206	192	0.07
19	A	159	148	0.72
20	A	66	62	7.17
21	B	3260	3033	3.05
22	B	3250	3024	6.08
23	B	3206	2983	0.62
24	B	3144	2926	3.22
25	B	1825	1698	166.12
26	B	1602	1490	4.08
27	B	1594	1483	34.04
28	B	1511	1406	86.94
29	B	1360	1265	53.16
30	B	1240	1154	183.13
31	B	1127	1048	12.59
32	B	1102	1025	0.62
33	B	942	876	16.48
34	B	805	749	3.07
35	B	563	524	15.47
36	B	530	493	12.36
37	B	431	401	0.86
38	B	203	189	0.85
39	B	52	48	12.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.041
C2	0.000	1.225	0.116
C3	0.000	-1.225	0.116
C4	-1.381	1.640	-0.351
C5	1.381	-1.640	-0.351
O6	1.043	1.754	-0.251
O7	-1.043	-1.754	-0.251
H8	-0.898	-0.014	1.653
H9	0.898	0.014	1.653
H10	-1.299	2.359	-1.162
H11	-1.931	0.756	-0.676
H12	-1.928	2.090	0.480
H13	1.299	-2.359	-1.162
H14	1.931	-0.756	-0.676
H15	1.928	-2.090	0.480

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5347	1.5347	2.5560	2.5560	2.4151	2.4151	1.0872	1.0872	3.4785	2.6921	2.8984	3.4785	2.6921	2.8984
C2	1.5347		2.4502	1.5160	3.2147	1.2258	3.1776	2.1685	2.1532	2.1459	2.1395	2.1445	4.0203	2.8778	3.8526
C3	1.5347	2.4502		3.2147	1.5160	3.1776	1.2258	2.1532	2.1685	4.0203	2.8778	3.8526	2.1459	2.1395	2.1445
C4	2.5560	1.5160	3.2147		4.2884	2.4290	3.4122	2.6422	3.4432	1.0869	1.0908	1.0919	4.8815	4.1012	5.0555
C5	2.5560	3.2147	1.5160	4.2884		3.4122	2.4290	3.4432	2.6422	4.8815	4.1012	5.0555	1.0869	1.0908	1.0919
O6	2.4151	1.2258	3.1776	2.4290	3.4122		4.0812	3.2432	2.5838	2.5841	3.1659	3.0782	4.2199	2.6960	4.0121
O7	2.4151	3.1776	1.2258	3.4122	2.4290	4.0812		2.5838	3.2432	4.2199	2.6960	4.0121	2.5841	3.1659	3.0782
H8	1.0872	2.1685	2.1532	2.6422	3.4432	3.2432	2.5838		1.7967	3.7027	2.6613	2.6195	4.2718	3.7391	3.6982
H9	1.0872	2.1532	2.1685	3.4432	2.6422	2.5838	3.2432	1.7967		4.2718	3.7391	3.6982	3.7027	2.6613	2.6195
H10	3.4785	2.1459	4.0203	1.0869	4.8815	2.5841	4.2199	3.7027	4.2718		1.7903	1.7791	5.3849	4.5132	5.7360
H11	2.6921	2.1395	2.8778	1.0908	4.1012	3.1659	2.6960	2.6613	3.7391	1.7903		1.7657	4.5132	4.1480	4.9329
H12	2.8984	2.1445	3.8526	1.0919	5.0555	3.0782	4.0121	2.6195	3.6982	1.7791	1.7657		5.7360	4.9329	5.6876
H13	3.4785	4.0203	2.1459	4.8815	1.0869	4.2199	2.5841	4.2718	3.7027	5.3849	4.5132	5.7360		1.7903	1.7791
H14	2.6921	2.8778	2.1395	4.1012	1.0908	2.6960	3.1659	3.7391	2.6613	4.5132	4.1480	4.9329	1.7903		1.7657
H15	2.8984	3.8526	2.1445	5.0555	1.0919	4.0121	3.0782	3.6982	2.6195	5.7360	4.9329	5.6876	1.7791	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.825	C1	C2	O6	121.668
C1	C3	C5	113.825	C1	C3	O7	121.668
C2	C1	C3	105.930	C2	C1	H8	110.437
C2	C1	H9	109.227	C2	C4	H10	109.964
C2	C4	H11	109.235	C2	C4	H12	109.563
C3	C1	H8	109.227	C3	C1	H9	110.437
C3	C5	H13	109.964	C3	C5	H14	109.235
C3	C5	H15	109.563	C4	C2	O6	124.395
C5	C3	O7	124.395	H8	C1	H9	111.439
H10	C4	H11	110.589	H10	C4	H12	109.475
H11	C4	H12	107.983	H13	C5	H14	110.589
H13	C5	H15	109.475	H14	C5	H15	107.983

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CID/3-21G*

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: CID/3-21G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)