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	hartrees
Energy at 0K	-307.515089
Energy at 298.15K	-307.521700
HF Energy	-307.515089
Nuclear repulsion energy	268.865967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3079	0.98
2	A₁	3149	3043	14.24
3	A₁	2990	2889	14.20
4	A₁	1744	1685	292.27
5	A₁	1699	1641	8.94
6	A₁	1448	1399	20.66
7	A₁	1421	1373	2.34
8	A₁	1197	1157	8.52
9	A₁	966	933	6.60
10	A₁	883	853	8.70
11	A₁	770	744	1.97
12	A₁	508	491	3.16
13	A₂	1217	1176	0.00
14	A₂	1009	975	0.00
15	A₂	749	724	0.00
16	A₂	362	350	0.00
17	B₁	2995	2894	10.99
18	B₁	1026	991	0.19
19	B₁	952	920	27.26
20	B₁	862	832	40.34
21	B₁	578	559	26.22
22	B₁	315	304	2.73
23	B₁	129	125	0.80
24	B₂	3184	3077	26.04
25	B₂	3149	3042	18.43
26	B₂	1662	1606	3.11
27	B₂	1420	1372	31.16
28	B₂	1385	1338	0.52
29	B₂	1274	1231	28.04
30	B₂	1145	1107	12.86
31	B₂	994	960	7.95
32	B₂	578	559	1.41
33	B₂	455	440	14.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.114
C2	0.000	0.000	-1.820
C3	0.000	1.255	0.330
C4	0.000	-1.255	0.330
C5	0.000	1.257	-1.009
C6	0.000	-1.257	-1.009
O7	0.000	0.000	2.336
H8	0.000	2.175	0.906
H9	0.000	-2.175	0.906
H10	0.000	2.196	-1.556
H11	0.000	-2.196	-1.556
H12	0.866	0.000	-2.500
H13	-0.866	0.000	-2.500

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9341	1.4800	1.4800	2.4668	2.4668	1.2215	2.1847	2.1847	3.4573	3.4573	3.7166	3.7166
C2	2.9341		2.4892	2.4892	1.4959	1.4959	4.1556	3.4872	3.4872	2.2123	2.2123	1.1009	1.1009
C3	1.4800	2.4892		2.5101	1.3382	2.8460	2.3662	1.0854	3.4779	2.1074	3.9329	3.2145	3.2145
C4	1.4800	2.4892	2.5101		2.8460	1.3382	2.3662	3.4779	1.0854	3.9329	2.1074	3.2145	3.2145
C5	2.4668	1.4959	1.3382	2.8460		2.5135	3.5725	2.1233	3.9295	1.0874	3.4962	2.1340	2.1340
C6	2.4668	1.4959	2.8460	1.3382	2.5135		3.5725	3.9295	2.1233	3.4962	1.0874	2.1340	2.1340
O7	1.2215	4.1556	2.3662	2.3662	3.5725	3.5725		2.6026	2.6026	4.4685	4.4685	4.9127	4.9127
H8	2.1847	3.4872	1.0854	3.4779	2.1233	3.9295	2.6026		4.3496	2.4619	5.0168	4.1330	4.1330
H9	2.1847	3.4872	3.4779	1.0854	3.9295	2.1233	2.6026	4.3496		5.0168	2.4619	4.1330	4.1330
H10	3.4573	2.2123	2.1074	3.9329	1.0874	3.4962	4.4685	2.4619	5.0168		4.3928	2.5428	2.5428
H11	3.4573	2.2123	3.9329	2.1074	3.4962	1.0874	4.4685	5.0168	2.4619	4.3928		2.5428	2.5428
H12	3.7166	1.1009	3.2145	3.2145	2.1340	2.1340	4.9127	4.1330	4.1330	2.5428	2.5428		1.7313
H13	3.7166	1.1009	3.2145	3.2145	2.1340	2.1340	4.9127	4.1330	4.1330	2.5428	2.5428	1.7313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.078	C1	C3	H8	115.921
C1	C4	C6	122.078	C1	C4	H9	115.921
C2	C5	C3	122.777	C2	C5	H10	116.937
C2	C6	C4	122.777	C2	C6	H11	116.937
C3	C1	C4	115.987	C3	C1	O7	122.006
C3	C5	H10	120.286	C4	C1	O7	122.006
C4	C6	H11	120.286	C5	C2	C6	114.302
C5	C2	H12	109.582	C5	C2	H13	109.582
C5	C3	H8	122.001	C6	C2	H12	109.582
C6	C2	H13	109.582	C6	C4	H9	122.001
H12	C2	H13	103.676

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

using model chemistry: B3LYPultrafine/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	0.277
2	C	-0.461
3	C	-0.248
4	C	-0.248
5	C	-0.150
6	C	-0.150
7	O	-0.329
8	H	0.208
9	H	0.208
10	H	0.207
11	H	0.207
12	H	0.239
13	H	0.239

<r²>	187.778
(<r²>)^1/2	13.703

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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