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	hartrees
Energy at 0K	-307.168994
Energy at 298.15K	-307.175459
HF Energy	-307.168994
Nuclear repulsion energy	268.279982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	3095	0.40
2	A₁	3078	3057	9.78
3	A₁	2918	2897	7.50
4	A₁	1669	1657	220.84
5	A₁	1641	1629	36.75
6	A₁	1372	1362	0.01
7	A₁	1361	1352	31.00
8	A₁	1153	1145	6.64
9	A₁	939	932	6.96
10	A₁	873	867	11.68
11	A₁	759	754	1.41
12	A₁	492	489	2.98
13	A₂	1153	1145	0.00
14	A₂	981	974	0.00
15	A₂	726	721	0.00
16	A₂	349	347	0.00
17	B₁	2923	2903	3.29
18	B₁	995	988	0.00
19	B₁	908	902	27.61
20	B₁	836	830	23.59
21	B₁	552	548	24.68
22	B₁	308	306	2.73
23	B₁	120	119	0.64
24	B₂	3115	3093	16.84
25	B₂	3078	3056	14.32
26	B₂	1606	1595	3.33
27	B₂	1376	1367	30.92
28	B₂	1331	1322	0.20
29	B₂	1232	1224	21.84
30	B₂	1101	1093	7.84
31	B₂	974	967	7.03
32	B₂	561	557	1.55
33	B₂	439	436	11.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.114
C2	0.000	0.000	-1.820
C3	0.000	1.253	0.331
C4	0.000	-1.253	0.331
C5	0.000	1.255	-1.015
C6	0.000	-1.255	-1.015
O7	0.000	0.000	2.347
H8	0.000	2.179	0.909
H9	0.000	-2.179	0.909
H10	0.000	2.199	-1.566
H11	0.000	-2.199	-1.566
H12	0.867	0.000	-2.509
H13	-0.867	0.000	-2.509

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9332	1.4774	1.4774	2.4708	2.4708	1.2339	2.1882	2.1882	3.4665	3.4665	3.7252	3.7252
C2	2.9332		2.4887	2.4887	1.4912	1.4912	4.1671	3.4914	3.4914	2.2140	2.2140	1.1080	1.1080
C3	1.4774	2.4887		2.5058	1.3453	2.8461	2.3742	1.0913	3.4798	2.1197	3.9389	3.2229	3.2229
C4	1.4774	2.4887	2.5058		2.8461	1.3453	2.3742	3.4798	1.0913	3.9389	2.1197	3.2229	3.2229
C5	2.4708	1.4912	1.3453	2.8461		2.5104	3.5887	2.1334	3.9357	1.0933	3.4983	2.1358	2.1358
C6	2.4708	1.4912	2.8461	1.3453	2.5104		3.5887	3.9357	2.1334	3.4983	1.0933	2.1358	2.1358
O7	1.2339	4.1671	2.3742	2.3742	3.5887	3.5887		2.6108	2.6108	4.4890	4.4890	4.9335	4.9335
H8	2.1882	3.4914	1.0913	3.4798	2.1334	3.9357	2.6108		4.3571	2.4746	5.0289	4.1449	4.1449
H9	2.1882	3.4914	3.4798	1.0913	3.9357	2.1334	2.6108	4.3571		5.0289	2.4746	4.1449	4.1449
H10	3.4665	2.2140	2.1197	3.9389	1.0933	3.4983	4.4890	2.4746	5.0289		4.3987	2.5454	2.5454
H11	3.4665	2.2140	3.9389	2.1197	3.4983	1.0933	4.4890	5.0289	2.4746	4.3987		2.5454	2.5454
H12	3.7252	1.1080	3.2229	3.2229	2.1358	2.1358	4.9335	4.1449	4.1449	2.5454	2.5454		1.7343
H13	3.7252	1.1080	3.2229	3.2229	2.1358	2.1358	4.9335	4.1449	4.1449	2.5454	2.5454	1.7343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.098	C1	C3	H8	116.024
C1	C4	C6	122.098	C1	C4	H9	116.024
C2	C5	C3	122.577	C2	C5	H10	117.044
C2	C6	C4	122.577	C2	C6	H11	117.044
C3	C1	C4	116.002	C3	C1	O7	121.999
C3	C5	H10	120.379	C4	C1	O7	121.999
C4	C6	H11	120.379	C5	C2	C6	114.649
C5	C2	H12	109.636	C5	C2	H13	109.636
C5	C3	H8	121.878	C6	C2	H12	109.636
C6	C2	H13	109.636	C6	C4	H9	121.878
H12	C2	H13	103.011

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.186
2	C	-0.081
3	C	-0.134
4	C	-0.134
5	C	-0.110
6	C	-0.110
7	O	-0.278
8	H	0.111
9	H	0.111
10	H	0.114
11	H	0.114
12	H	0.105
13	H	0.105

<r²>	188.417
(<r²>)^1/2	13.727

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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