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	hartrees
Energy at 0K	-342.546176
Energy at 298.15K	-342.554721
HF Energy	-341.794185
Nuclear repulsion energy	293.829102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3014	8.50
2	A	3094	2973	6.60
3	A	3075	2956	2.17
4	A	3033	2915	0.03
5	A	1710	1643	5.67
6	A	1555	1494	18.28
7	A	1552	1491	0.99
8	A	1524	1465	14.65
9	A	1452	1396	5.95
10	A	1278	1228	27.13
11	A	1161	1115	6.06
12	A	1129	1085	1.88
13	A	950	913	3.48
14	A	774	744	0.03
15	A	629	605	0.95
16	A	469	450	6.56
17	A	331	319	0.68
18	A	207	199	0.09
19	A	151	145	0.51
20	A	67	65	5.90
21	B	3145	3023	4.56
22	B	3135	3013	7.62
23	B	3093	2973	1.31
24	B	3033	2915	5.24
25	B	1692	1626	107.54
26	B	1555	1494	2.63
27	B	1548	1487	37.59
28	B	1453	1397	76.64
29	B	1298	1247	40.97
30	B	1186	1140	169.55
31	B	1077	1035	16.31
32	B	1062	1020	0.49
33	B	893	858	22.93
34	B	762	732	4.40
35	B	533	512	14.98
36	B	503	483	7.72
37	B	415	399	0.48
38	B	204	196	0.78
39	B	41	40	10.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.058
C2	0.000	1.232	0.120
C3	0.000	-1.232	0.120
C4	-1.398	1.641	-0.348
C5	1.398	-1.641	-0.348
O6	1.057	1.763	-0.267
O7	-1.057	-1.763	-0.267
H8	-0.907	-0.011	1.675
H9	0.907	0.011	1.675
H10	-1.320	2.359	-1.173
H11	-1.945	0.742	-0.666
H12	-1.949	2.099	0.488
H13	1.320	-2.359	-1.173
H14	1.945	-0.742	-0.666
H15	1.949	-2.099	0.488

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5486	1.5486	2.5742	2.5742	2.4460	2.4460	1.0963	1.0963	3.5046	2.7028	2.9200	3.5046	2.7028	2.9200
C2	1.5486		2.4644	1.5301	3.2297	1.2449	3.2002	2.1874	2.1744	2.1639	2.1543	2.1640	4.0382	2.8802	3.8765
C3	1.5486	2.4644		3.2297	1.5301	3.2002	1.2449	2.1744	2.1874	4.0382	2.8802	3.8765	2.1639	2.1543	2.1640
C4	2.5742	1.5301	3.2297		4.3121	2.4597	3.4228	2.6579	3.4726	1.0959	1.0999	1.1005	4.9057	4.1175	5.0879
C5	2.5742	3.2297	1.5301	4.3121		3.4228	2.4597	3.4726	2.6579	4.9057	4.1175	5.0879	1.0959	1.0999	1.1005
O6	2.4460	1.2449	3.2002	2.4597	3.4228		4.1121	3.2826	2.6192	2.6126	3.1962	3.1172	4.2286	2.6873	4.0348
O7	2.4460	3.2002	1.2449	3.4228	2.4597	4.1121		2.6192	3.2826	4.2286	2.6873	4.0348	2.6126	3.1962	3.1172
H8	1.0963	2.1874	2.1744	2.6579	3.4726	3.2826	2.6192		1.8133	3.7277	2.6690	2.6356	4.3096	3.7605	3.7304
H9	1.0963	2.1744	2.1874	3.4726	2.6579	2.6192	3.2826	1.8133		4.3096	3.7605	3.7304	3.7277	2.6690	2.6356
H10	3.5046	2.1639	4.0382	1.0959	4.9057	2.6126	4.2286	3.7277	4.3096		1.8062	1.7949	5.4053	4.5303	5.7712
H11	2.7028	2.1543	2.8802	1.0999	4.1175	3.1962	2.6873	2.6690	3.7605	1.8062		1.7816	4.5303	4.1626	4.9554
H12	2.9200	2.1640	3.8765	1.1005	5.0879	3.1172	4.0348	2.6356	3.7304	1.7949	1.7816		5.7712	4.9554	5.7275
H13	3.5046	4.0382	2.1639	4.9057	1.0959	4.2286	2.6126	4.3096	3.7277	5.4053	4.5303	5.7712		1.8062	1.7949
H14	2.7028	2.8802	2.1543	4.1175	1.0999	2.6873	3.1962	3.7605	2.6690	4.5303	4.1626	4.9554	1.8062		1.7816
H15	2.9200	3.8765	2.1640	5.0879	1.1005	4.0348	3.1172	3.7304	2.6356	5.7712	4.9554	5.7275	1.7949	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.462	C1	C2	O6	121.854
C1	C3	C5	113.462	C1	C3	O7	121.854
C2	C1	C3	105.437	C2	C1	H8	110.418
C2	C1	H9	109.402	C2	C4	H10	109.878
C2	C4	H11	108.895	C2	C4	H12	109.613
C3	C1	H8	109.402	C3	C1	H9	110.418
C3	C5	H13	109.878	C3	C5	H14	108.895
C3	C5	H15	109.613	C4	C2	O6	124.529
C5	C3	O7	124.529	H8	C1	H9	111.587
H10	C4	H11	110.690	H10	C4	H12	109.613
H11	C4	H12	108.122	H13	C5	H14	110.690
H13	C5	H15	109.613	H14	C5	H15	108.122

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)