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	hartrees
Energy at 0K	-307.146804
Energy at 298.15K	-307.153329
HF Energy	-306.821295
Nuclear repulsion energy	268.294902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3086	0.09
2	A₁	3204	3052	7.63
3	A₁	3039	2894	8.44
4	A₁	1727	1645	227.21
5	A₁	1681	1601	80.70
6	A₁	1458	1388	19.98
7	A₁	1429	1361	1.59
8	A₁	1204	1147	8.23
9	A₁	970	924	5.60
10	A₁	894	851	9.75
11	A₁	781	744	2.16
12	A₁	506	481	2.82
13	A₂	1206	1149	0.00
14	A₂	998	950	0.00
15	A₂	746	711	0.00
16	A₂	353	337	0.00
17	B₁	3059	2914	4.46
18	B₁	1010	962	3.65
19	B₁	951	905	23.80
20	B₁	819	780	45.97
21	B₁	567	540	21.59
22	B₁	282	269	2.93
23	B₁	117	111	1.02
24	B₂	3239	3085	14.34
25	B₂	3204	3051	14.38
26	B₂	1663	1584	2.51
27	B₂	1439	1371	34.19
28	B₂	1397	1331	1.47
29	B₂	1294	1232	28.45
30	B₂	1154	1099	8.66
31	B₂	1004	957	6.16
32	B₂	580	552	1.37
33	B₂	453	431	14.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.109
C2	0.000	0.000	-1.825
C3	0.000	1.257	0.333
C4	0.000	-1.257	0.333
C5	0.000	1.257	-1.013
C6	0.000	-1.257	-1.013
O7	0.000	0.000	2.345
H8	0.000	2.176	0.907
H9	0.000	-2.176	0.907
H10	0.000	2.197	-1.557
H11	0.000	-2.197	-1.557
H12	0.868	0.000	-2.499
H13	-0.868	0.000	-2.499

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9344	1.4770	1.4770	2.4662	2.4662	1.2357	2.1854	2.1854	3.4542	3.4542	3.7113	3.7113
C2	2.9344		2.4977	2.4977	1.4965	1.4965	4.1701	3.4932	3.4932	2.2131	2.2131	1.0990	1.0990
C3	1.4770	2.4977		2.5135	1.3461	2.8512	2.3719	1.0839	3.4805	2.1106	3.9367	3.2180	3.2180
C4	1.4770	2.4977	2.5135		2.8512	1.3461	2.3719	3.4805	1.0839	3.9367	2.1106	3.2180	3.2180
C5	2.4662	1.4965	1.3461	2.8512		2.5134	3.5852	2.1290	3.9333	1.0859	3.4960	2.1312	2.1312
C6	2.4662	1.4965	2.8512	1.3461	2.5134		3.5852	3.9333	2.1290	3.4960	1.0859	2.1312	2.1312
O7	1.2357	4.1701	2.3719	2.3719	3.5852	3.5852		2.6080	2.6080	4.4773	4.4773	4.9212	4.9212
H8	2.1854	3.4932	1.0839	3.4805	2.1290	3.9333	2.6080		4.3521	2.4640	5.0192	4.1344	4.1344
H9	2.1854	3.4932	3.4805	1.0839	3.9333	2.1290	2.6080	4.3521		5.0192	2.4640	4.1344	4.1344
H10	3.4542	2.2131	2.1106	3.9367	1.0859	3.4960	4.4773	2.4640	5.0192		4.3934	2.5432	2.5432
H11	3.4542	2.2131	3.9367	2.1106	3.4960	1.0859	4.4773	5.0192	2.4640	4.3934		2.5432	2.5432
H12	3.7113	1.0990	3.2180	3.2180	2.1312	2.1312	4.9212	4.1344	4.1344	2.5432	2.5432		1.7362
H13	3.7113	1.0990	3.2180	3.2180	2.1312	2.1312	4.9212	4.1344	4.1344	2.5432	2.5432	1.7362

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.689	C1	C3	H8	116.322
C1	C4	C6	121.689	C1	C4	H9	116.322
C2	C5	C3	122.883	C2	C5	H10	117.072
C2	C6	C4	122.883	C2	C6	H11	117.072
C3	C1	C4	116.617	C3	C1	O7	121.691
C3	C5	H10	120.044	C4	C1	O7	121.691
C4	C6	H11	120.044	C5	C2	C6	114.238
C5	C2	H12	109.446	C5	C2	H13	109.446
C5	C3	H8	121.989	C6	C2	H12	109.446
C6	C2	H13	109.446	C6	C4	H9	121.989
H12	C2	H13	104.356

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

using model chemistry: B2PLYP/6-31+G**

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	-0.142
2	C	-0.547
3	C	0.106
4	C	0.106
5	C	0.002
6	C	0.002
7	O	-0.483
8	H	0.154
9	H	0.154
10	H	0.148
11	H	0.148
12	H	0.175
13	H	0.175

<r²>	188.968
(<r²>)^1/2	13.747

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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