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	hartrees
Energy at 0K	-305.613140
Energy at 298.15K	-305.620135
HF Energy	-305.613140
Nuclear repulsion energy	270.676401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3350	3043	0.28
2	A₁	3311	3008	11.25
3	A₁	3151	2863	20.62
4	A₁	1967	1787	497.06
5	A₁	1853	1683	0.04
6	A₁	1569	1426	7.91
7	A₁	1526	1387	4.45
8	A₁	1282	1165	10.02
9	A₁	1037	942	3.74
10	A₁	929	844	5.23
11	A₁	814	740	2.24
12	A₁	536	487	3.59
13	A₂	1321	1200	0.00
14	A₂	1120	1018	0.00
15	A₂	821	746	0.00
16	A₂	395	359	0.00
17	B₁	3168	2878	18.02
18	B₁	1139	1035	2.61
19	B₁	1045	949	34.84
20	B₁	934	848	54.17
21	B₁	635	577	20.06
22	B₁	336	305	2.69
23	B₁	133	121	1.71
24	B₂	3348	3041	19.49
25	B₂	3310	3007	15.48
26	B₂	1816	1650	1.10
27	B₂	1541	1400	31.94
28	B₂	1503	1366	6.27
29	B₂	1370	1245	40.10
30	B₂	1229	1117	11.40
31	B₂	1052	956	6.44
32	B₂	615	559	0.19
33	B₂	491	446	19.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.111
C2	0.000	0.000	-1.813
C3	0.000	1.259	0.328
C4	0.000	-1.259	0.328
C5	0.000	1.255	-0.994
C6	0.000	-1.255	-0.994
O7	0.000	0.000	2.304
H8	0.000	2.170	0.898
H9	0.000	-2.170	0.898
H10	0.000	2.186	-1.536
H11	0.000	-2.186	-1.536
H12	0.866	0.000	-2.474
H13	-0.866	0.000	-2.474

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9241	1.4828	1.4828	2.4512	2.4512	1.1928	2.1807	2.1807	3.4334	3.4334	3.6885	3.6885
C2	2.9241		2.4836	2.4836	1.4981	1.4981	4.1169	3.4728	3.4728	2.2034	2.2034	1.0897	1.0897
C3	1.4828	2.4836		2.5181	1.3223	2.8404	2.3431	1.0750	3.4764	2.0820	3.9171	3.1917	3.1917
C4	1.4828	2.4836	2.5181		2.8404	1.3223	2.3431	3.4764	1.0750	3.9171	2.0820	3.1917	3.1917
C5	2.4512	1.4981	1.3223	2.8404		2.5096	3.5290	2.1024	3.9132	1.0774	3.4832	2.1247	2.1247
C6	2.4512	1.4981	2.8404	1.3223	2.5096		3.5290	3.9132	2.1024	3.4832	1.0774	2.1247	2.1247
O7	1.1928	4.1169	2.3431	2.3431	3.5290	3.5290		2.5858	2.5858	4.4189	4.4189	4.8560	4.8560
H8	2.1807	3.4728	1.0750	3.4764	2.1024	3.9132	2.5858		4.3406	2.4346	4.9904	4.1028	4.1028
H9	2.1807	3.4728	3.4764	1.0750	3.9132	2.1024	2.5858	4.3406		4.9904	2.4346	4.1028	4.1028
H10	3.4334	2.2034	2.0820	3.9171	1.0774	3.4832	4.4189	2.4346	4.9904		4.3719	2.5314	2.5314
H11	3.4334	2.2034	3.9171	2.0820	3.4832	1.0774	4.4189	4.9904	2.4346	4.3719		2.5314	2.5314
H12	3.6885	1.0897	3.1917	3.1917	2.1247	2.1247	4.8560	4.1028	4.1028	2.5314	2.5314		1.7323
H13	3.6885	1.0897	3.1917	3.1917	2.1247	2.1247	4.8560	4.1028	4.1028	2.5314	2.5314	1.7323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.704	C1	C3	H8	116.074
C1	C4	C6	121.704	C1	C4	H9	116.074
C2	C5	C3	123.299	C2	C5	H10	116.685
C2	C6	C4	123.299	C2	C6	H11	116.685
C3	C1	C4	116.225	C3	C1	O7	121.888
C3	C5	H10	120.016	C4	C1	O7	121.888
C4	C6	H11	120.016	C5	C2	C6	113.769
C5	C2	H12	109.361	C5	C2	H13	109.361
C5	C3	H8	122.222	C6	C2	H12	109.361
C6	C2	H13	109.361	C6	C4	H9	122.222
H12	C2	H13	105.282

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	0.344
2	C	-0.099
3	C	-0.150
4	C	-0.150
5	C	-0.125
6	C	-0.125
7	O	-0.427
8	H	0.120
9	H	0.120
10	H	0.117
11	H	0.117
12	H	0.129
13	H	0.129

<r²>	185.819
(<r²>)^1/2	13.632

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

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

States and conformations

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