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	hartrees
Energy at 0K	-305.572973
Energy at 298.15K	-305.579983
HF Energy	-305.572973
Nuclear repulsion energy	270.869396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3355	3038	0.34
2	A₁	3315	3002	10.29
3	A₁	3148	2850	21.40
4	A₁	1972	1786	459.65
5	A₁	1862	1686	0.18
6	A₁	1570	1421	5.35
7	A₁	1526	1381	4.09
8	A₁	1281	1160	7.73
9	A₁	1037	939	3.73
10	A₁	929	841	4.86
11	A₁	814	737	2.28
12	A₁	535	484	3.24
13	A₂	1318	1193	0.00
14	A₂	1129	1022	0.00
15	A₂	831	752	0.00
16	A₂	397	359	0.00
17	B₁	3167	2868	16.48
18	B₁	1155	1046	0.24
19	B₁	1056	957	34.25
20	B₁	954	863	38.73
21	B₁	639	579	14.27
22	B₁	349	316	2.70
23	B₁	136	123	1.98
24	B₂	3353	3036	20.15
25	B₂	3314	3001	16.01
26	B₂	1826	1653	1.71
27	B₂	1535	1390	30.14
28	B₂	1504	1361	5.95
29	B₂	1370	1241	39.73
30	B₂	1225	1109	9.88
31	B₂	1050	951	4.69
32	B₂	613	555	0.14
33	B₂	488	442	18.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.110
C2	0.000	0.000	-1.811
C3	0.000	1.258	0.327
C4	0.000	-1.258	0.327
C5	0.000	1.254	-0.993
C6	0.000	-1.254	-0.993
O7	0.000	0.000	2.302
H8	0.000	2.168	0.899
H9	0.000	-2.168	0.899
H10	0.000	2.184	-1.538
H11	0.000	-2.184	-1.538
H12	0.865	0.000	-2.475
H13	-0.865	0.000	-2.475

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9210	1.4819	1.4819	2.4485	2.4485	1.1922	2.1786	2.1786	3.4320	3.4320	3.6877	3.6877
C2	2.9210		2.4809	2.4809	1.4976	1.4976	4.1132	3.4708	3.4708	2.2009	2.2009	1.0902	1.0902
C3	1.4819	2.4809		2.5164	1.3200	2.8382	2.3418	1.0749	3.4740	2.0818	3.9147	3.1910	3.1910
C4	1.4819	2.4809	2.5164		2.8382	1.3200	2.3418	3.4740	1.0749	3.9147	2.0818	3.1910	3.1910
C5	2.4485	1.4976	1.3200	2.8382		2.5087	3.5257	2.1011	3.9108	1.0774	3.4811	2.1255	2.1255
C6	2.4485	1.4976	2.8382	1.3200	2.5087		3.5257	3.9108	2.1011	3.4811	1.0774	2.1255	2.1255
O7	1.1922	4.1132	2.3418	2.3418	3.5257	3.5257		2.5828	2.5828	4.4174	4.4174	4.8548	4.8548
H8	2.1786	3.4708	1.0749	3.4740	2.1011	3.9108	2.5828		4.3368	2.4367	4.9879	4.1029	4.1029
H9	2.1786	3.4708	3.4740	1.0749	3.9108	2.1011	2.5828	4.3368		4.9879	2.4367	4.1029	4.1029
H10	3.4320	2.2009	2.0818	3.9147	1.0774	3.4811	4.4174	2.4367	4.9879		4.3677	2.5290	2.5290
H11	3.4320	2.2009	3.9147	2.0818	3.4811	1.0774	4.4174	4.9879	2.4367	4.3677		2.5290	2.5290
H12	3.6877	1.0902	3.1910	3.1910	2.1255	2.1255	4.8548	4.1029	4.1029	2.5290	2.5290		1.7295
H13	3.6877	1.0902	3.1910	3.1910	2.1255	2.1255	4.8548	4.1029	4.1029	2.5290	2.5290	1.7295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.721	C1	C3	H8	115.969
C1	C4	C6	121.721	C1	C4	H9	115.969
C2	C5	C3	123.281	C2	C5	H10	116.512
C2	C6	C4	123.281	C2	C6	H11	116.512
C3	C1	C4	116.223	C3	C1	O7	121.889
C3	C5	H10	120.207	C4	C1	O7	121.889
C4	C6	H11	120.207	C5	C2	C6	113.773
C5	C2	H12	109.433	C5	C2	H13	109.433
C5	C3	H8	122.310	C6	C2	H12	109.433
C6	C2	H13	109.433	C6	C4	H9	122.310
H12	C2	H13	104.964

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

using model chemistry: HF/6-31G(2df,p)

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	0.474
2	C	-0.296
3	C	-0.215
4	C	-0.215
5	C	-0.122
6	C	-0.122
7	O	-0.466
8	H	0.164
9	H	0.164
10	H	0.157
11	H	0.157
12	H	0.159
13	H	0.159

<r²>	185.162
(<r²>)^1/2	13.607

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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