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	hartrees
Energy at 0K	-304.064374
Energy at 298.15K	-304.070998
HF Energy	-304.064374
Nuclear repulsion energy	268.826028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3093	0.02
2	A₁	3101	3050	1.73
3	A₁	2932	2884	0.61
4	A₁	1711	1683	112.96
5	A₁	1669	1642	34.10
6	A₁	1408	1385	39.88
7	A₁	1393	1370	2.42
8	A₁	1190	1170	5.05
9	A₁	962	947	6.44
10	A₁	892	877	12.57
11	A₁	776	763	0.31
12	A₁	514	506	2.70
13	A₂	1203	1183	0.00
14	A₂	1017	1001	0.00
15	A₂	748	735	0.00
16	A₂	364	358	0.00
17	B₁	2948	2900	0.41
18	B₁	1032	1015	5.24
19	B₁	926	911	32.12
20	B₁	878	863	25.27
21	B₁	575	566	52.01
22	B₁	327	322	3.21
23	B₁	137	135	0.02
24	B₂	3142	3090	6.24
25	B₂	3100	3049	7.88
26	B₂	1652	1625	8.15
27	B₂	1387	1365	25.06
28	B₂	1348	1326	6.46
29	B₂	1262	1241	21.44
30	B₂	1131	1113	10.84
31	B₂	998	981	15.69
32	B₂	582	572	2.20
33	B₂	432	425	11.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.113
C2	0.000	0.000	-1.821
C3	0.000	1.236	0.325
C4	0.000	-1.236	0.325
C5	0.000	1.247	-1.015
C6	0.000	-1.247	-1.015
O7	0.000	0.000	2.358
H8	0.000	2.163	0.906
H9	0.000	-2.163	0.906
H10	0.000	2.195	-1.567
H11	0.000	-2.195	-1.567
H12	0.879	0.000	-2.506
H13	-0.879	0.000	-2.506

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9341	1.4658	1.4658	2.4664	2.4664	1.2455	2.1726	2.1726	3.4641	3.4641	3.7239	3.7239
C2	2.9341		2.4763	2.4763	1.4850	1.4850	4.1796	3.4807	3.4807	2.2099	2.2099	1.1140	1.1140
C3	1.4658	2.4763		2.4717	1.3397	2.8213	2.3798	1.0941	3.4480	2.1209	3.9179	3.2111	3.2111
C4	1.4658	2.4763	2.4717		2.8213	1.3397	2.3798	3.4480	1.0941	3.9179	2.1209	3.2111	3.2111
C5	2.4664	1.4850	1.3397	2.8213		2.4943	3.5965	2.1281	3.9138	1.0970	3.4863	2.1331	2.1331
C6	2.4664	1.4850	2.8213	1.3397	2.4943		3.5965	3.9138	2.1281	3.4863	1.0970	2.1331	2.1331
O7	1.2455	4.1796	2.3798	2.3798	3.5965	3.5965		2.6052	2.6052	4.4974	4.4974	4.9429	4.9429
H8	2.1726	3.4807	1.0941	3.4480	2.1281	3.9138	2.6052		4.3255	2.4731	5.0107	4.1340	4.1340
H9	2.1726	3.4807	3.4480	1.0941	3.9138	2.1281	2.6052	4.3255		5.0107	2.4731	4.1340	4.1340
H10	3.4641	2.2099	2.1209	3.9179	1.0970	3.4863	4.4974	2.4731	5.0107		4.3905	2.5442	2.5442
H11	3.4641	2.2099	3.9179	2.1209	3.4863	1.0970	4.4974	5.0107	2.4731	4.3905		2.5442	2.5442
H12	3.7239	1.1140	3.2111	3.2111	2.1331	2.1331	4.9429	4.1340	4.1340	2.5442	2.5442		1.7579
H13	3.7239	1.1140	3.2111	3.2111	2.1331	2.1331	4.9429	4.1340	4.1340	2.5442	2.5442	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	123.014	C1	C3	H8	115.372
C1	C4	C6	123.014	C1	C4	H9	115.372
C2	C5	C3	122.398	C2	C5	H10	116.916
C2	C6	C4	122.398	C2	C6	H11	116.916
C3	C1	C4	114.938	C3	C1	O7	122.531
C3	C5	H10	120.685	C4	C1	O7	122.531
C4	C6	H11	120.685	C5	C2	C6	114.238
C5	C2	H12	109.486	C5	C2	H13	109.486
C5	C3	H8	121.614	C6	C2	H12	109.486
C6	C2	H13	109.486	C6	C4	H9	121.614
H12	C2	H13	104.177

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

using model chemistry: LSDA/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	0.297
2	C	-0.558
3	C	-0.205
4	C	-0.205
5	C	-0.162
6	C	-0.162
7	O	-0.435
8	H	0.225
9	H	0.225
10	H	0.222
11	H	0.222
12	H	0.267
13	H	0.267

<r²>	187.323
(<r²>)^1/2	13.687

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

using model chemistry: LSDA/3-21G

States and conformations

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