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	hartrees
Energy at 0K	-307.305604
Energy at 298.15K	-307.312207
HF Energy	-307.305604
Nuclear repulsion energy	269.635225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3096	0.48
2	A₁	3205	3060	7.96
3	A₁	3035	2898	8.86
4	A₁	1806	1724	290.67
5	A₁	1744	1665	0.46
6	A₁	1456	1391	17.21
7	A₁	1431	1366	3.33
8	A₁	1202	1148	5.83
9	A₁	966	922	5.30
10	A₁	903	862	9.85
11	A₁	787	752	0.99
12	A₁	501	478	2.78
13	A₂	1213	1158	0.00
14	A₂	1018	972	0.00
15	A₂	753	719	0.00
16	A₂	359	343	0.00
17	B₁	3056	2917	6.53
18	B₁	1035	988	0.11
19	B₁	956	913	21.99
20	B₁	860	821	39.08
21	B₁	575	549	20.17
22	B₁	313	299	3.72
23	B₁	128	122	0.80
24	B₂	3241	3095	16.73
25	B₂	3204	3059	16.31
26	B₂	1708	1630	2.99
27	B₂	1447	1381	36.54
28	B₂	1402	1339	3.04
29	B₂	1291	1232	26.41
30	B₂	1151	1099	8.05
31	B₂	1014	968	5.68
32	B₂	571	545	0.49
33	B₂	449	429	15.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.109
C2	0.000	0.000	-1.814
C3	0.000	1.251	0.330
C4	0.000	-1.251	0.330
C5	0.000	1.251	-1.007
C6	0.000	-1.251	-1.007
O7	0.000	0.000	2.330
H8	0.000	2.170	0.905
H9	0.000	-2.170	0.905
H10	0.000	2.189	-1.554
H11	0.000	-2.189	-1.554
H12	0.866	0.000	-2.493
H13	-0.866	0.000	-2.493

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9231	1.4733	1.4733	2.4574	2.4574	1.2215	2.1793	2.1793	3.4471	3.4471	3.7040	3.7040
C2	2.9231		2.4822	2.4822	1.4887	1.4887	4.1446	3.4788	3.4788	2.2046	2.2046	1.1000	1.1000
C3	1.4733	2.4822		2.5010	1.3364	2.8357	2.3591	1.0843	3.4683	2.1047	3.9217	3.2062	3.2062
C4	1.4733	2.4822	2.5010		2.8357	1.3364	2.3591	3.4683	1.0843	3.9217	2.1047	3.2062	3.2062
C5	2.4574	1.4887	1.3364	2.8357		2.5011	3.5635	2.1210	3.9182	1.0865	3.4830	2.1265	2.1265
C6	2.4574	1.4887	2.8357	1.3364	2.5011		3.5635	3.9182	2.1210	3.4830	1.0865	2.1265	2.1265
O7	1.2215	4.1446	2.3591	2.3591	3.5635	3.5635		2.5960	2.5960	4.4586	4.4586	4.8999	4.8999
H8	2.1793	3.4788	1.0843	3.4683	2.1210	3.9182	2.5960		4.3395	2.4589	5.0046	4.1231	4.1231
H9	2.1793	3.4788	3.4683	1.0843	3.9182	2.1210	2.5960	4.3395		5.0046	2.4589	4.1231	4.1231
H10	3.4471	2.2046	2.1047	3.9217	1.0865	3.4830	4.4586	2.4589	5.0046		4.3783	2.5344	2.5344
H11	3.4471	2.2046	3.9217	2.1047	3.4830	1.0865	4.4586	5.0046	2.4589	4.3783		2.5344	2.5344
H12	3.7040	1.1000	3.2062	3.2062	2.1265	2.1265	4.8999	4.1231	4.1231	2.5344	2.5344		1.7321
H13	3.7040	1.1000	3.2062	3.2062	2.1265	2.1265	4.8999	4.1231	4.1231	2.5344	2.5344	1.7321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.921	C1	C3	H8	116.049
C1	C4	C6	121.921	C1	C4	H9	116.049
C2	C5	C3	122.857	C2	C5	H10	116.892
C2	C6	C4	122.857	C2	C6	H11	116.892
C3	C1	C4	116.162	C3	C1	O7	121.919
C3	C5	H10	120.251	C4	C1	O7	121.919
C4	C6	H11	120.251	C5	C2	C6	114.283
C5	C2	H12	109.544	C5	C2	H13	109.544
C5	C3	H8	122.029	C6	C2	H12	109.544
C6	C2	H13	109.544	C6	C4	H9	122.029
H12	C2	H13	103.870

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

using model chemistry: B1B95/6-31G**

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	0.411
2	C	-0.399
3	C	-0.173
4	C	-0.173
5	C	-0.137
6	C	-0.137
7	O	-0.496
8	H	0.176
9	H	0.176
10	H	0.172
11	H	0.172
12	H	0.203
13	H	0.203

<r²>	186.155
(<r²>)^1/2	13.644

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

using model chemistry: B1B95/6-31G**

States and conformations

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