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	hartrees
Energy at 0K	-51.947272
Energy at 298.15K	-51.954258
HF Energy	-51.947272
Nuclear repulsion energy	136.786010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3420	3083	0.34
2	A₁	3370	3038	14.75
3	A₁	3206	2890	32.71
4	A₁	1884	1698	287.75
5	A₁	1788	1612	182.96
6	A₁	1601	1443	17.03
7	A₁	1533	1382	0.04
8	A₁	1302	1174	13.62
9	A₁	1033	931	2.84
10	A₁	939	846	7.56
11	A₁	824	743	0.41
12	A₁	532	480	4.58
13	A₂	1323	1192	0.00
14	A₂	1127	1016	0.00
15	A₂	843	760	0.00
16	A₂	393	354	0.00
17	B₁	3242	2922	33.43
18	B₁	1146	1033	1.58
19	B₁	1061	956	39.40
20	B₁	932	840	70.80
21	B₁	646	582	25.00
22	B₁	339	306	4.18
23	B₁	137	124	2.05
24	B₂	3417	3080	44.81
25	B₂	3369	3036	26.64
26	B₂	1814	1635	2.59
27	B₂	1552	1399	32.99
28	B₂	1519	1369	1.54
29	B₂	1411	1272	35.92
30	B₂	1250	1127	10.16
31	B₂	1075	969	10.91
32	B₂	619	558	0.06
33	B₂	477	430	22.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.115
C2	0.000	0.000	-1.846
C3	0.000	1.274	0.337
C4	0.000	-1.274	0.337
C5	0.000	1.269	-1.017
C6	0.000	-1.269	-1.017
O7	0.000	0.000	2.356
H8	0.000	2.185	0.910
H9	0.000	-2.185	0.910
H10	0.000	2.204	-1.557
H11	0.000	-2.204	-1.557
H12	0.870	0.000	-2.507
H13	-0.870	0.000	-2.507

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9611	1.4925	1.4925	2.4810	2.4810	1.2406	2.1945	2.1945	3.4635	3.4635	3.7251	3.7251
C2	2.9611		2.5274	2.5274	1.5161	1.5161	4.2017	3.5165	3.5165	2.2228	2.2228	1.0924	1.0924
C3	1.4925	2.5274		2.5472	1.3537	2.8806	2.3868	1.0761	3.5055	2.1099	3.9597	3.2353	3.2353
C4	1.4925	2.5274	2.5472		2.8806	1.3537	2.3868	3.5055	1.0761	3.9597	2.1099	3.2353	3.2353
C5	2.4810	1.5161	1.3537	2.8806		2.5382	3.6033	2.1327	3.9547	1.0796	3.5148	2.1420	2.1420
C6	2.4810	1.5161	2.8806	1.3537	2.5382		3.6033	3.9547	2.1327	3.5148	1.0796	2.1420	2.1420
O7	1.2406	4.2017	2.3868	2.3868	3.6033	3.6033		2.6201	2.6201	4.4904	4.4904	4.9398	4.9398
H8	2.1945	3.5165	1.0761	3.5055	2.1327	3.9547	2.6201		4.3696	2.4662	5.0342	4.1475	4.1475
H9	2.1945	3.5165	3.5055	1.0761	3.9547	2.1327	2.6201	4.3696		5.0342	2.4662	4.1475	4.1475
H10	3.4635	2.2228	2.1099	3.9597	1.0796	3.5148	4.4904	2.4662	5.0342		4.4078	2.5528	2.5528
H11	3.4635	2.2228	3.9597	2.1099	3.5148	1.0796	4.4904	5.0342	2.4662	4.4078		2.5528	2.5528
H12	3.7251	1.0924	3.2353	3.2353	2.1420	2.1420	4.9398	4.1475	4.1475	2.5528	2.5528		1.7396
H13	3.7251	1.0924	3.2353	3.2353	2.1420	2.1420	4.9398	4.1475	4.1475	2.5528	2.5528	1.7396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.232	C1	C3	H8	116.442
C1	C4	C6	121.232	C1	C4	H9	116.442
C2	C5	C3	123.353	C2	C5	H10	116.823
C2	C6	C4	123.353	C2	C6	H11	116.823
C3	C1	C4	117.156	C3	C1	O7	121.422
C3	C5	H10	119.824	C4	C1	O7	121.422
C4	C6	H11	119.824	C5	C2	C6	113.674
C5	C2	H12	109.327	C5	C2	H13	109.327
C5	C3	H8	122.325	C6	C2	H12	109.327
C6	C2	H13	109.327	C6	C4	H9	122.325
H12	C2	H13	105.539

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

using model chemistry: HF/CEP-31G

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	-0.195
2	C	-0.014
3	C	-0.091
4	C	-0.091
5	C	-0.330
6	C	-0.330
7	O	-0.215
8	H	0.281
9	H	0.281
10	H	0.233
11	H	0.233
12	H	0.120
13	H	0.120

<r²>	153.590
(<r²>)^1/2	12.393

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

using model chemistry: HF/CEP-31G

States and conformations

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