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	hartrees
Energy at 0K	-307.464398
Energy at 298.15K	-307.471027
HF Energy	-307.464398
Nuclear repulsion energy	268.939984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3082	0.54
2	A₁	3157	3047	8.17
3	A₁	2988	2883	11.78
4	A₁	1754	1692	271.08
5	A₁	1704	1644	0.06
6	A₁	1429	1379	14.76
7	A₁	1413	1364	3.58
8	A₁	1191	1149	5.33
9	A₁	960	926	6.50
10	A₁	884	853	8.19
11	A₁	772	745	1.54
12	A₁	503	486	2.75
13	A₂	1196	1154	0.00
14	A₂	1018	982	0.00
15	A₂	759	732	0.00
16	A₂	363	350	0.00
17	B₁	2998	2893	7.54
18	B₁	1039	1003	0.01
19	B₁	958	925	21.08
20	B₁	872	841	24.39
21	B₁	583	563	15.96
22	B₁	323	311	2.81
23	B₁	131	127	0.94
24	B₂	3192	3081	18.98
25	B₂	3157	3046	14.19
26	B₂	1666	1608	3.35
27	B₂	1410	1361	30.65
28	B₂	1374	1326	0.56
29	B₂	1267	1223	27.33
30	B₂	1134	1094	10.19
31	B₂	992	957	5.32
32	B₂	575	555	0.86
33	B₂	451	435	13.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.114
C2	0.000	0.000	-1.820
C3	0.000	1.254	0.330
C4	0.000	-1.254	0.330
C5	0.000	1.256	-1.008
C6	0.000	-1.256	-1.008
O7	0.000	0.000	2.335
H8	0.000	2.172	0.908
H9	0.000	-2.172	0.908
H10	0.000	2.194	-1.558
H11	0.000	-2.194	-1.558
H12	0.866	0.000	-2.502
H13	-0.866	0.000	-2.502

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9345	1.4792	1.4792	2.4662	2.4662	1.2208	2.1821	2.1821	3.4576	3.4576	3.7183	3.7183
C2	2.9345		2.4890	2.4890	1.4958	1.4958	4.1553	3.4875	3.4875	2.2098	2.2098	1.1021	1.1021
C3	1.4792	2.4890		2.5080	1.3378	2.8444	2.3651	1.0853	3.4748	2.1089	3.9311	3.2156	3.2156
C4	1.4792	2.4890	2.5080		2.8444	1.3378	2.3651	3.4748	1.0853	3.9311	2.1089	3.2156	3.2156
C5	2.4662	1.4958	1.3378	2.8444		2.5123	3.5713	2.1239	3.9276	1.0873	3.4939	2.1352	2.1352
C6	2.4662	1.4958	2.8444	1.3378	2.5123		3.5713	3.9276	2.1239	3.4939	1.0873	2.1352	2.1352
O7	1.2208	4.1553	2.3651	2.3651	3.5713	3.5713		2.5991	2.5991	4.4688	4.4688	4.9138	4.9138
H8	2.1821	3.4875	1.0853	3.4748	2.1239	3.9276	2.5991		4.3447	2.4661	5.0147	4.1348	4.1348
H9	2.1821	3.4875	3.4748	1.0853	3.9276	2.1239	2.5991	4.3447		5.0147	2.4661	4.1348	4.1348
H10	3.4576	2.2098	2.1089	3.9311	1.0873	3.4939	4.4688	2.4661	5.0147		4.3883	2.5407	2.5407
H11	3.4576	2.2098	3.9311	2.1089	3.4939	1.0873	4.4688	5.0147	2.4661	4.3883		2.5407	2.5407
H12	3.7183	1.1021	3.2156	3.2156	2.1352	2.1352	4.9138	4.1348	4.1348	2.5407	2.5407		1.7322
H13	3.7183	1.1021	3.2156	3.2156	2.1352	2.1352	4.9138	4.1348	4.1348	2.5407	2.5407	1.7322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.122	C1	C3	H8	115.771
C1	C4	C6	122.122	C1	C4	H9	115.771
C2	C5	C3	122.795	C2	C5	H10	116.735
C2	C6	C4	122.795	C2	C6	H11	116.735
C3	C1	C4	115.939	C3	C1	O7	122.030
C3	C5	H10	120.471	C4	C1	O7	122.030
C4	C6	H11	120.471	C5	C2	C6	114.229
C5	C2	H12	109.619	C5	C2	H13	109.619
C5	C3	H8	122.108	C6	C2	H12	109.619
C6	C2	H13	109.619	C6	C4	H9	122.108
H12	C2	H13	103.601

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.376
2	C	-0.335
3	C	-0.155
4	C	-0.155
5	C	-0.047
6	C	-0.047
7	O	-0.357
8	H	0.109
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.141
13	H	0.141

<r²>	187.188
(<r²>)^1/2	13.682

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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