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	hartrees
Energy at 0K	-307.413142
Energy at 298.15K	-307.419793
HF Energy	-307.413142
Nuclear repulsion energy	269.474205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3073	0.13
2	A₁	3181	3043	7.98
3	A₁	3027	2896	9.36
4	A₁	1805	1727	343.67
5	A₁	1736	1660	0.11
6	A₁	1435	1372	15.75
7	A₁	1421	1359	10.11
8	A₁	1202	1149	7.28
9	A₁	968	925	5.52
10	A₁	893	854	9.86
11	A₁	777	743	2.45
12	A₁	509	487	2.95
13	A₂	1224	1171	0.00
14	A₂	1030	985	0.00
15	A₂	758	725	0.00
16	A₂	367	351	0.00
17	B₁	3049	2917	7.02
18	B₁	1041	996	0.49
19	B₁	953	912	31.29
20	B₁	867	829	38.37
21	B₁	579	554	26.08
22	B₁	307	294	3.14
23	B₁	124	118	0.80
24	B₂	3211	3071	16.98
25	B₂	3181	3042	11.06
26	B₂	1701	1627	2.35
27	B₂	1435	1372	37.02
28	B₂	1395	1334	1.68
29	B₂	1278	1222	28.80
30	B₂	1156	1106	10.59
31	B₂	1006	962	7.60
32	B₂	579	554	0.94
33	B₂	459	439	15.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.117
C2	0.000	0.000	-1.819
C3	0.000	1.256	0.328
C4	0.000	-1.256	0.328
C5	0.000	1.254	-1.006
C6	0.000	-1.254	-1.006
O7	0.000	0.000	2.329
H8	0.000	2.176	0.903
H9	0.000	-2.176	0.903
H10	0.000	2.192	-1.555
H11	0.000	-2.192	-1.555
H12	0.870	0.000	-2.489
H13	-0.870	0.000	-2.489

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9364	1.4837	1.4837	2.4658	2.4658	1.2118	2.1865	2.1865	3.4563	3.4563	3.7092	3.7092
C2	2.9364		2.4878	2.4878	1.4952	1.4952	4.1482	3.4849	3.4849	2.2081	2.2081	1.0978	1.0978
C3	1.4837	2.4878		2.5128	1.3336	2.8430	2.3628	1.0844	3.4801	2.1026	3.9292	3.2044	3.2044
C4	1.4837	2.4878	2.5128		2.8430	1.3336	2.3628	3.4801	1.0844	3.9292	2.1026	3.2044	3.2044
C5	2.4658	1.4952	1.3336	2.8430		2.5089	3.5628	2.1192	3.9255	1.0868	3.4902	2.1284	2.1284
C6	2.4658	1.4952	2.8430	1.3336	2.5089		3.5628	3.9255	2.1192	3.4902	1.0868	2.1284	2.1284
O7	1.2118	4.1482	2.3628	2.3628	3.5628	3.5628		2.6017	2.6017	4.4599	4.4599	4.8955	4.8955
H8	2.1865	3.4849	1.0844	3.4801	2.1192	3.9255	2.6017		4.3518	2.4578	5.0121	4.1223	4.1223
H9	2.1865	3.4849	3.4801	1.0844	3.9255	2.1192	2.6017	4.3518		5.0121	2.4578	4.1223	4.1223
H10	3.4563	2.2081	2.1026	3.9292	1.0868	3.4902	4.4599	2.4578	5.0121		4.3844	2.5367	2.5367
H11	3.4563	2.2081	3.9292	2.1026	3.4902	1.0868	4.4599	5.0121	2.4578	4.3844		2.5367	2.5367
H12	3.7092	1.0978	3.2044	3.2044	2.1284	2.1284	4.8955	4.1223	4.1223	2.5367	2.5367		1.7404
H13	3.7092	1.0978	3.2044	3.2044	2.1284	2.1284	4.8955	4.1223	4.1223	2.5367	2.5367	1.7404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.052	C1	C3	H8	115.851
C1	C4	C6	122.052	C1	C4	H9	115.851
C2	C5	C3	123.051	C2	C5	H10	116.672
C2	C6	C4	123.051	C2	C6	H11	116.672
C3	C1	C4	115.728	C3	C1	O7	122.136
C3	C5	H10	120.277	C4	C1	O7	122.136
C4	C6	H11	120.277	C5	C2	C6	114.066
C5	C2	H12	109.375	C5	C2	H13	109.375
C5	C3	H8	122.097	C6	C2	H12	109.375
C6	C2	H13	109.375	C6	C4	H9	122.097
H12	C2	H13	104.870

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

using model chemistry: wB97X-D/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	0.208
2	C	-0.181
3	C	-0.132
4	C	-0.132
5	C	-0.134
6	C	-0.134
7	O	-0.326
8	H	0.129
9	H	0.129
10	H	0.130
11	H	0.130
12	H	0.156
13	H	0.156

<r²>	186.776
(<r²>)^1/2	13.667

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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