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	hartrees
Energy at 0K	-307.406980
Energy at 298.15K	-307.413525
HF Energy	-307.406980
Nuclear repulsion energy	270.496049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3084	0.12
2	A₁	3186	3049	6.33
3	A₁	3026	2896	6.64
4	A₁	1773	1697	345.99
5	A₁	1726	1651	4.82
6	A₁	1427	1365	9.27
7	A₁	1420	1359	19.70
8	A₁	1199	1147	7.59
9	A₁	966	925	5.97
10	A₁	899	860	11.28
11	A₁	784	750	1.93
12	A₁	504	482	3.02
13	A₂	1206	1154	0.00
14	A₂	1006	962	0.00
15	A₂	748	716	0.00
16	A₂	355	340	0.00
17	B₁	3043	2912	3.62
18	B₁	1014	970	4.08
19	B₁	942	902	22.97
20	B₁	828	793	40.14
21	B₁	569	544	22.18
22	B₁	283	271	3.47
23	B₁	112	107	0.93
24	B₂	3221	3082	12.47
25	B₂	3186	3048	12.42
26	B₂	1689	1617	2.33
27	B₂	1433	1372	35.26
28	B₂	1388	1328	1.74
29	B₂	1283	1228	28.45
30	B₂	1147	1098	8.80
31	B₂	1007	964	6.31
32	B₂	573	549	0.84
33	B₂	455	435	14.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.106
C2	0.000	0.000	-1.807
C3	0.000	1.248	0.328
C4	0.000	-1.248	0.328
C5	0.000	1.247	-1.003
C6	0.000	-1.247	-1.003
O7	0.000	0.000	2.322
H8	0.000	2.165	0.900
H9	0.000	-2.165	0.900
H10	0.000	2.183	-1.548
H11	0.000	-2.183	-1.548
H12	0.864	0.000	-2.483
H13	-0.864	0.000	-2.483

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9127	1.4703	1.4703	2.4498	2.4498	1.2165	2.1752	2.1752	3.4365	3.4365	3.6909	3.6909
C2	2.9127		2.4730	2.4730	1.4837	1.4837	4.1293	3.4667	3.4667	2.1987	2.1987	1.0966	1.0966
C3	1.4703	2.4730		2.4956	1.3310	2.8277	2.3524	1.0814	3.4609	2.0965	3.9106	3.1943	3.1943
C4	1.4703	2.4730	2.4956		2.8277	1.3310	2.3524	3.4609	1.0814	3.9106	2.0965	3.1943	3.1943
C5	2.4498	1.4837	1.3310	2.8277		2.4940	3.5514	2.1132	3.9073	1.0835	3.4734	2.1191	2.1191
C6	2.4498	1.4837	2.8277	1.3310	2.4940		3.5514	3.9073	2.1132	3.4734	1.0835	2.1191	2.1191
O7	1.2165	4.1293	2.3524	2.3524	3.5514	3.5514		2.5906	2.5906	4.4437	4.4437	4.8820	4.8820
H8	2.1752	3.4667	1.0814	3.4609	2.1132	3.9073	2.5906		4.3309	2.4484	4.9907	4.1084	4.1084
H9	2.1752	3.4667	3.4609	1.0814	3.9073	2.1132	2.5906	4.3309		4.9907	2.4484	4.1084	4.1084
H10	3.4365	2.1987	2.0965	3.9106	1.0835	3.4734	4.4437	2.4484	4.9907		4.3668	2.5272	2.5272
H11	3.4365	2.1987	3.9106	2.0965	3.4734	1.0835	4.4437	4.9907	2.4484	4.3668		2.5272	2.5272
H12	3.6909	1.0966	3.1943	3.1943	2.1191	2.1191	4.8820	4.1084	4.1084	2.5272	2.5272		1.7273
H13	3.6909	1.0966	3.1943	3.1943	2.1191	2.1191	4.8820	4.1084	4.1084	2.5272	2.5272	1.7273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.897	C1	C3	H8	116.124
C1	C4	C6	121.897	C1	C4	H9	116.124
C2	C5	C3	122.848	C2	C5	H10	116.984
C2	C6	C4	122.848	C2	C6	H11	116.984
C3	C1	C4	116.136	C3	C1	O7	121.932
C3	C5	H10	120.168	C4	C1	O7	121.932
C4	C6	H11	120.168	C5	C2	C6	114.374
C5	C2	H12	109.506	C5	C2	H13	109.506
C5	C3	H8	121.979	C6	C2	H12	109.506
C6	C2	H13	109.506	C6	C4	H9	121.979
H12	C2	H13	103.923

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

using model chemistry: B1B95/TZVP

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	0.216
2	C	-0.199
3	C	-0.196
4	C	-0.196
5	C	-0.096
6	C	-0.096
7	O	-0.294
8	H	0.138
9	H	0.138
10	H	0.146
11	H	0.146
12	H	0.149
13	H	0.149

<r²>	185.719
(<r²>)^1/2	13.628

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

using model chemistry: B1B95/TZVP

States and conformations

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