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	hartrees
Energy at 0K	-307.069394
Energy at 298.15K	-307.075813
HF Energy	-307.069394
Nuclear repulsion energy	267.206205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3094	0.54
2	A₁	3099	3056	8.58
3	A₁	2932	2892	9.38
4	A₁	1696	1673	218.49
5	A₁	1657	1634	7.78
6	A₁	1382	1363	15.46
7	A₁	1373	1354	7.31
8	A₁	1156	1141	4.89
9	A₁	935	922	5.82
10	A₁	875	863	10.44
11	A₁	761	750	0.76
12	A₁	491	485	2.82
13	A₂	1153	1137	0.00
14	A₂	970	957	0.00
15	A₂	724	714	0.00
16	A₂	345	341	0.00
17	B₁	2947	2906	5.47
18	B₁	985	971	0.00
19	B₁	913	900	19.13
20	B₁	827	816	29.86
21	B₁	553	546	20.95
22	B₁	303	299	3.61
23	B₁	127	126	0.51
24	B₂	3136	3093	18.38
25	B₂	3098	3055	16.65
26	B₂	1621	1598	2.95
27	B₂	1382	1363	31.92
28	B₂	1336	1317	1.19
29	B₂	1234	1217	23.42
30	B₂	1105	1089	8.33
31	B₂	976	963	6.31
32	B₂	560	552	1.27
33	B₂	436	430	12.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.118
C2	0.000	0.000	-1.828
C3	0.000	1.258	0.333
C4	0.000	-1.258	0.333
C5	0.000	1.260	-1.019
C6	0.000	-1.260	-1.019
O7	0.000	0.000	2.357
H8	0.000	2.185	0.913
H9	0.000	-2.185	0.913
H10	0.000	2.207	-1.573
H11	0.000	-2.207	-1.573
H12	0.871	0.000	-2.518
H13	-0.871	0.000	-2.518

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9456	1.4825	1.4825	2.4809	2.4809	1.2395	2.1950	2.1950	3.4799	3.4799	3.7386	3.7386
C2	2.9456		2.4998	2.4998	1.4975	1.4975	4.1850	3.5054	3.5054	2.2216	2.2216	1.1110	1.1110
C3	1.4825	2.4998		2.5151	1.3518	2.8578	2.3833	1.0943	3.4915	2.1288	3.9539	3.2351	3.2351
C4	1.4825	2.4998	2.5151		2.8578	1.3518	2.3833	3.4915	1.0943	3.9539	2.1288	3.2351	3.2351
C5	2.4809	1.4975	1.3518	2.8578		2.5207	3.6039	2.1421	3.9504	1.0966	3.5112	2.1432	2.1432
C6	2.4809	1.4975	2.8578	1.3518	2.5207		3.6039	3.9504	2.1421	3.5112	1.0966	2.1432	2.1432
O7	1.2395	4.1850	2.3833	2.3833	3.6039	3.6039		2.6196	2.6196	4.5072	4.5072	4.9524	4.9524
H8	2.1950	3.5054	1.0943	3.4915	2.1421	3.9504	2.6196		4.3708	2.4858	5.0469	4.1600	4.1600
H9	2.1950	3.5054	3.4915	1.0943	3.9504	2.1421	2.6196	4.3708		5.0469	2.4858	4.1600	4.1600
H10	3.4799	2.2216	2.1288	3.9539	1.0966	3.5112	4.5072	2.4858	5.0469		4.4138	2.5538	2.5538
H11	3.4799	2.2216	3.9539	2.1288	3.5112	1.0966	4.5072	5.0469	2.4858	4.4138		2.5538	2.5538
H12	3.7386	1.1110	3.2351	3.2351	2.1432	2.1432	4.9524	4.1600	4.1600	2.5538	2.5538		1.7412
H13	3.7386	1.1110	3.2351	3.2351	2.1432	2.1432	4.9524	4.1600	4.1600	2.5538	2.5538	1.7412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.095	C1	C3	H8	116.003
C1	C4	C6	122.095	C1	C4	H9	116.003
C2	C5	C3	122.568	C2	C5	H10	116.990
C2	C6	C4	122.568	C2	C6	H11	116.990
C3	C1	C4	116.047	C3	C1	O7	121.977
C3	C5	H10	120.442	C4	C1	O7	121.977
C4	C6	H11	120.442	C5	C2	C6	114.628
C5	C2	H12	109.604	C5	C2	H13	109.604
C5	C3	H8	121.902	C6	C2	H12	109.604
C6	C2	H13	109.604	C6	C4	H9	121.902
H12	C2	H13	103.180

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

using model chemistry: PBEPBEultrafine/6-31G**

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	0.363
2	C	-0.300
3	C	-0.098
4	C	-0.098
5	C	-0.088
6	C	-0.088
7	O	-0.467
8	H	0.113
9	H	0.113
10	H	0.115
11	H	0.115
12	H	0.160
13	H	0.160

<r²>	189.174
(<r²>)^1/2	13.754

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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