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	hartrees
Energy at 0K	-306.668127
Energy at 298.15K	-306.674593
HF Energy	-305.609905
Nuclear repulsion energy	267.777817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3068	0.27
2	A₁	3178	3032	7.70
3	A₁	3035	2895	14.93
4	A₁	1784	1702	243.79
5	A₁	1711	1633	7.08
6	A₁	1473	1405	9.49
7	A₁	1421	1356	1.80
8	A₁	1196	1142	5.96
9	A₁	961	917	3.20
10	A₁	892	851	5.10
11	A₁	772	736	2.75
12	A₁	499	477	1.81
13	A₂	1218	1162	0.00
14	A₂	985	940	0.00
15	A₂	746	712	0.00
16	A₂	345	330	0.00
17	B₁	3059	2918	11.13
18	B₁	1002	956	10.67
19	B₁	956	913	12.21
20	B₁	818	781	47.21
21	B₁	565	539	15.92
22	B₁	251	240	1.87
23	B₁	108	103	1.03
24	B₂	3214	3066	17.86
25	B₂	3177	3031	14.70
26	B₂	1686	1609	1.51
27	B₂	1437	1371	34.00
28	B₂	1403	1338	4.69
29	B₂	1284	1225	24.88
30	B₂	1147	1095	8.87
31	B₂	1004	958	5.65
32	B₂	574	547	0.36
33	B₂	451	430	14.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.121
C2	0.000	0.000	-1.832
C3	0.000	1.264	0.332
C4	0.000	-1.264	0.332
C5	0.000	1.262	-1.012
C6	0.000	-1.262	-1.012
O7	0.000	0.000	2.341
H8	0.000	2.186	0.908
H9	0.000	-2.186	0.908
H10	0.000	2.204	-1.559
H11	0.000	-2.204	-1.559
H12	0.875	0.000	-2.500
H13	-0.875	0.000	-2.500

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9528	1.4895	1.4895	2.4780	2.4780	1.2201	2.1960	2.1960	3.4694	3.4694	3.7253	3.7253
C2	2.9528		2.5066	2.5066	1.5049	1.5049	4.1729	3.5055	3.5055	2.2208	2.2208	1.1009	1.1009
C3	1.4895	2.5066		2.5279	1.3446	2.8613	2.3729	1.0869	3.4974	2.1120	3.9501	3.2231	3.2231
C4	1.4895	2.5066	2.5279		2.8613	1.3446	2.3729	3.4974	1.0869	3.9501	2.1120	3.2231	3.2231
C5	2.4780	1.5049	1.3446	2.8613		2.5236	3.5824	2.1312	3.9464	1.0893	3.5086	2.1384	2.1384
C6	2.4780	1.5049	2.8613	1.3446	2.5236		3.5824	3.9464	2.1312	3.5086	1.0893	2.1384	2.1384
O7	1.2201	4.1729	2.3729	2.3729	3.5824	3.5824		2.6132	2.6132	4.4792	4.4792	4.9196	4.9196
H8	2.1960	3.5055	1.0869	3.4974	2.1312	3.9464	2.6132		4.3715	2.4673	5.0355	4.1429	4.1429
H9	2.1960	3.5055	3.4974	1.0869	3.9464	2.1312	2.6132	4.3715		5.0355	2.4673	4.1429	4.1429
H10	3.4694	2.2208	2.1120	3.9501	1.0893	3.5086	4.4792	2.4673	5.0355		4.4079	2.5513	2.5513
H11	3.4694	2.2208	3.9501	2.1120	3.5086	1.0893	4.4792	5.0355	2.4673	4.4079		2.5513	2.5513
H12	3.7253	1.1009	3.2231	3.2231	2.1384	2.1384	4.9196	4.1429	4.1429	2.5513	2.5513		1.7495
H13	3.7253	1.1009	3.2231	3.2231	2.1384	2.1384	4.9196	4.1429	4.1429	2.5513	2.5513	1.7495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.855	C1	C3	H8	116.057
C1	C4	C6	121.855	C1	C4	H9	116.057
C2	C5	C3	123.112	C2	C5	H10	116.853
C2	C6	C4	123.112	C2	C6	H11	116.853
C3	C1	C4	116.109	C3	C1	O7	121.946
C3	C5	H10	120.035	C4	C1	O7	121.946
C4	C6	H11	120.035	C5	C2	C6	113.958
C5	C2	H12	109.320	C5	C2	H13	109.320
C5	C3	H8	122.088	C6	C2	H12	109.320
C6	C2	H13	109.320	C6	C4	H9	122.088
H12	C2	H13	105.239

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

using model chemistry: QCISD/6-311G**

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

using model chemistry: QCISD/6-311G**

States and conformations

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