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	hartrees
Energy at 0K	-305.766388
Energy at 298.15K	-305.773050
HF Energy	-305.766388
Nuclear repulsion energy	267.161889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	3109	0.55
2	A₁	3164	3066	7.87
3	A₁	3000	2906	6.70
4	A₁	1709	1656	78.43
5	A₁	1651	1599	74.48
6	A₁	1483	1437	19.35
7	A₁	1439	1394	0.96
8	A₁	1233	1195	7.07
9	A₁	970	940	5.38
10	A₁	867	840	8.15
11	A₁	757	733	0.93
12	A₁	510	494	2.64
13	A₂	1254	1215	0.00
14	A₂	1052	1019	0.00
15	A₂	767	743	0.00
16	A₂	368	356	0.00
17	B₁	3013	2919	6.25
18	B₁	1062	1029	3.50
19	B₁	964	934	33.37
20	B₁	889	862	35.30
21	B₁	590	572	42.12
22	B₁	327	317	2.35
23	B₁	134	130	0.20
24	B₂	3206	3106	22.54
25	B₂	3163	3064	15.82
26	B₂	1655	1603	4.54
27	B₂	1422	1378	15.03
28	B₂	1376	1333	3.75
29	B₂	1281	1241	28.22
30	B₂	1154	1118	22.06
31	B₂	987	956	12.08
32	B₂	579	561	2.05
33	B₂	431	417	11.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.120
C2	0.000	0.000	-1.841
C3	0.000	1.250	0.326
C4	0.000	-1.250	0.326
C5	0.000	1.260	-1.017
C6	0.000	-1.260	-1.017
O7	0.000	0.000	2.372
H8	0.000	2.172	0.899
H9	0.000	-2.172	0.899
H10	0.000	2.201	-1.564
H11	0.000	-2.201	-1.564
H12	0.878	0.000	-2.511
H13	-0.878	0.000	-2.511

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9609	1.4808	1.4808	2.4811	2.4811	1.2519	2.1831	2.1831	3.4712	3.4712	3.7352	3.7352
C2	2.9609		2.5017	2.5017	1.5056	1.5056	4.2127	3.4961	3.4961	2.2181	2.2181	1.1045	1.1045
C3	1.4808	2.5017		2.5001	1.3434	2.8472	2.3974	1.0852	3.4695	2.1161	3.9348	3.2219	3.2219
C4	1.4808	2.5017	2.5001		2.8472	1.3434	2.3974	3.4695	1.0852	3.9348	2.1161	3.2219	3.2219
C5	2.4811	1.5056	1.3434	2.8472		2.5206	3.6158	2.1218	3.9307	1.0881	3.5041	2.1424	2.1424
C6	2.4811	1.5056	2.8472	1.3434	2.5206		3.6158	3.9307	2.1218	3.5041	1.0881	2.1424	2.1424
O7	1.2519	4.2127	2.3974	2.3974	3.6158	3.6158		2.6243	2.6243	4.5097	4.5097	4.9607	4.9607
H8	2.1831	3.4961	1.0852	3.4695	2.1218	3.9307	2.6243		4.3438	2.4634	5.0187	4.1366	4.1366
H9	2.1831	3.4961	3.4695	1.0852	3.9307	2.1218	2.6243	4.3438		5.0187	2.4634	4.1366	4.1366
H10	3.4712	2.2181	2.1161	3.9348	1.0881	3.5041	4.5097	2.4634	5.0187		4.4016	2.5515	2.5515
H11	3.4712	2.2181	3.9348	2.1161	3.5041	1.0881	4.5097	5.0187	2.4634	4.4016		2.5515	2.5515
H12	3.7352	1.1045	3.2219	3.2219	2.1424	2.1424	4.9607	4.1366	4.1366	2.5515	2.5515		1.7567
H13	3.7352	1.1045	3.2219	3.2219	2.1424	2.1424	4.9607	4.1366	4.1366	2.5515	2.5515	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.853	C1	C3	H8	115.734
C1	C4	C6	122.853	C1	C4	H9	115.734
C2	C5	C3	122.732	C2	C5	H10	116.640
C2	C6	C4	122.732	C2	C6	H11	116.640
C3	C1	C4	115.166	C3	C1	O7	122.417
C3	C5	H10	120.628	C4	C1	O7	122.417
C4	C6	H11	120.628	C5	C2	C6	113.665
C5	C2	H12	109.371	C5	C2	H13	109.371
C5	C3	H8	121.414	C6	C2	H12	109.371
C6	C2	H13	109.371	C6	C4	H9	121.414
H12	C2	H13	105.359

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	0.365
2	C	-0.521
3	C	-0.222
4	C	-0.222
5	C	-0.166
6	C	-0.166
7	O	-0.490
8	H	0.232
9	H	0.232
10	H	0.225
11	H	0.225
12	H	0.253
13	H	0.253

<r²>	189.658
(<r²>)^1/2	13.772

All results from a given calculation for C6H6O (2,5-Cyclohexadienone)

using model chemistry: TPSSh/3-21G

States and conformations

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)