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	hartrees
Energy at 0K	-307.060778
Energy at 298.15K	-307.067186
HF Energy	-307.060778
Nuclear repulsion energy	267.148653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	3094	0.81
2	A₁	3100	3055	10.37
3	A₁	2930	2888	10.39
4	A₁	1698	1673	214.41
5	A₁	1660	1636	11.56
6	A₁	1403	1383	20.45
7	A₁	1383	1364	1.93
8	A₁	1165	1148	5.18
9	A₁	937	924	5.92
10	A₁	877	865	9.98
11	A₁	762	751	0.76
12	A₁	492	485	2.77
13	A₂	1164	1148	0.00
14	A₂	969	955	0.00
15	A₂	723	713	0.00
16	A₂	345	340	0.00
17	B₁	2943	2901	6.24
18	B₁	986	972	0.00
19	B₁	920	907	17.93
20	B₁	830	818	32.62
21	B₁	555	547	21.92
22	B₁	303	299	3.43
23	B₁	127	126	0.49
24	B₂	3137	3093	20.88
25	B₂	3098	3054	18.68
26	B₂	1624	1601	3.11
27	B₂	1387	1367	30.73
28	B₂	1346	1327	1.28
29	B₂	1243	1225	23.46
30	B₂	1111	1095	9.31
31	B₂	981	967	6.69
32	B₂	560	552	1.27
33	B₂	437	431	13.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.118
C2	0.000	0.000	-1.829
C3	0.000	1.257	0.333
C4	0.000	-1.257	0.333
C5	0.000	1.260	-1.019
C6	0.000	-1.260	-1.019
O7	0.000	0.000	2.357
H8	0.000	2.186	0.914
H9	0.000	-2.186	0.914
H10	0.000	2.208	-1.573
H11	0.000	-2.208	-1.573
H12	0.872	0.000	-2.519
H13	-0.872	0.000	-2.519

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9471	1.4824	1.4824	2.4810	2.4810	1.2394	2.1951	2.1951	3.4808	3.4808	3.7403	3.7403
C2	2.9471		2.5011	2.5011	1.4982	1.4982	4.1865	3.5074	3.5074	2.2223	2.2223	1.1121	1.1121
C3	1.4824	2.5011		2.5150	1.3519	2.8579	2.3833	1.0951	3.4918	2.1298	3.9547	3.2367	3.2367
C4	1.4824	2.5011	2.5150		2.8579	1.3519	2.3833	3.4918	1.0951	3.9547	2.1298	3.2367	3.2367
C5	2.4810	1.4982	1.3519	2.8579		2.5208	3.6041	2.1431	3.9512	1.0974	3.5119	2.1447	2.1447
C6	2.4810	1.4982	2.8579	1.3519	2.5208		3.6041	3.9512	2.1431	3.5119	1.0974	2.1447	2.1447
O7	1.2394	4.1865	2.3833	2.3833	3.6041	3.6041		2.6192	2.6192	4.5082	4.5082	4.9541	4.9541
H8	2.1951	3.5074	1.0951	3.4918	2.1431	3.9512	2.6192		4.3713	2.4874	5.0484	4.1624	4.1624
H9	2.1951	3.5074	3.4918	1.0951	3.9512	2.1431	2.6192	4.3713		5.0484	2.4874	4.1624	4.1624
H10	3.4808	2.2223	2.1298	3.9547	1.0974	3.5119	4.5082	2.4874	5.0484		4.4151	2.5551	2.5551
H11	3.4808	2.2223	3.9547	2.1298	3.5119	1.0974	4.5082	5.0484	2.4874	4.4151		2.5551	2.5551
H12	3.7403	1.1121	3.2367	3.2367	2.1447	2.1447	4.9541	4.1624	4.1624	2.5551	2.5551		1.7439
H13	3.7403	1.1121	3.2367	3.2367	2.1447	2.1447	4.9541	4.1624	4.1624	2.5551	2.5551	1.7439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.102	C1	C3	H8	115.969
C1	C4	C6	122.102	C1	C4	H9	115.969
C2	C5	C3	122.605	C2	C5	H10	116.938
C2	C6	C4	122.605	C2	C6	H11	116.938
C3	C1	C4	116.043	C3	C1	O7	121.978
C3	C5	H10	120.457	C4	C1	O7	121.978
C4	C6	H11	120.457	C5	C2	C6	114.543
C5	C2	H12	109.607	C5	C2	H13	109.607
C5	C3	H8	121.930	C6	C2	H12	109.607
C6	C2	H13	109.607	C6	C4	H9	121.930
H12	C2	H13	103.272

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

using model chemistry: PBEPBE/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	0.388
2	C	-0.397
3	C	-0.151
4	C	-0.151
5	C	-0.115
6	C	-0.115
7	O	-0.469
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.197
13	H	0.197

<r²>	189.243
(<r²>)^1/2	13.757

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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