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	hartrees
Energy at 0K	-307.340355
Energy at 298.15K	-307.346812
HF Energy	-307.340355
Nuclear repulsion energy	266.019354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	3113	1.08
2	A₁	3069	3074	12.95
3	A₁	2900	2904	14.14
4	A₁	1663	1666	189.09
5	A₁	1630	1632	33.58
6	A₁	1363	1366	1.31
7	A₁	1352	1354	18.28
8	A₁	1146	1147	6.13
9	A₁	929	931	7.58
10	A₁	859	861	8.65
11	A₁	747	749	1.15
12	A₁	491	492	2.74
13	A₂	1153	1155	0.00
14	A₂	982	983	0.00
15	A₂	729	731	0.00
16	A₂	351	352	0.00
17	B₁	2904	2909	9.12
18	B₁	994	996	0.10
19	B₁	912	914	18.34
20	B₁	837	838	19.10
21	B₁	560	561	17.43
22	B₁	307	308	3.25
23	B₁	128	129	0.44
24	B₂	3106	3111	25.44
25	B₂	3068	3073	17.80
26	B₂	1599	1601	2.76
27	B₂	1362	1364	29.27
28	B₂	1321	1324	0.78
29	B₂	1218	1220	21.21
30	B₂	1098	1099	11.17
31	B₂	964	966	7.00
32	B₂	559	560	1.62
33	B₂	438	439	11.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.125
C2	0.000	0.000	-1.837
C3	0.000	1.263	0.334
C4	0.000	-1.263	0.334
C5	0.000	1.267	-1.022
C6	0.000	-1.267	-1.022
O7	0.000	0.000	2.366
H8	0.000	2.195	0.919
H9	0.000	-2.195	0.919
H10	0.000	2.219	-1.578
H11	0.000	-2.219	-1.578
H12	0.876	0.000	-2.532
H13	-0.876	0.000	-2.532

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9621	1.4906	1.4906	2.4930	2.4930	1.2411	2.2046	2.2046	3.4967	3.4967	3.7595	3.7595
C2	2.9621		2.5119	2.5119	1.5064	1.5064	4.2032	3.5234	3.5234	2.2342	2.2342	1.1173	1.1173
C3	1.4906	2.5119		2.5267	1.3561	2.8707	2.3929	1.1001	3.5075	2.1369	3.9724	3.2514	3.2514
C4	1.4906	2.5119	2.5267		2.8707	1.3561	2.3929	3.5075	1.1001	3.9724	2.1369	3.2514	3.2514
C5	2.4930	1.5064	1.3561	2.8707		2.5338	3.6173	2.1516	3.9689	1.1022	3.5298	2.1561	2.1561
C6	2.4930	1.5064	2.8707	1.3561	2.5338		3.6173	3.9689	2.1516	3.5298	1.1022	2.1561	2.1561
O7	1.2411	4.2032	2.3929	2.3929	3.6173	3.6173		2.6290	2.6290	4.5249	4.5249	4.9749	4.9749
H8	2.2046	3.5234	1.1001	3.5075	2.1516	3.9689	2.6290		4.3899	2.4965	5.0710	4.1819	4.1819
H9	2.2046	3.5234	3.5075	1.1001	3.9689	2.1516	2.6290	4.3899		5.0710	2.4965	4.1819	4.1819
H10	3.4967	2.2342	2.1369	3.9724	1.1022	3.5298	4.5249	2.4965	5.0710		4.4380	2.5691	2.5691
H11	3.4967	2.2342	3.9724	2.1369	3.5298	1.1022	4.5249	5.0710	2.4965	4.4380		2.5691	2.5691
H12	3.7595	1.1173	3.2514	3.2514	2.1561	2.1561	4.9749	4.1819	4.1819	2.5691	2.5691		1.7511
H13	3.7595	1.1173	3.2514	3.2514	2.1561	2.1561	4.9749	4.1819	4.1819	2.5691	2.5691	1.7511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.200	C1	C3	H8	115.816
C1	C4	C6	122.200	C1	C4	H9	115.816
C2	C5	C3	122.605	C2	C5	H10	116.997
C2	C6	C4	122.605	C2	C6	H11	116.997
C3	C1	C4	115.897	C3	C1	O7	122.052
C3	C5	H10	120.399	C4	C1	O7	122.052
C4	C6	H11	120.399	C5	C2	C6	114.493
C5	C2	H12	109.638	C5	C2	H13	109.638
C5	C3	H8	121.983	C6	C2	H12	109.638
C6	C2	H13	109.638	C6	C4	H9	121.983
H12	C2	H13	103.193

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

using model chemistry: BLYP/cc-pVDZ

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	0.043
2	C	0.095
3	C	0.056
4	C	0.056
5	C	0.003
6	C	0.003
7	O	-0.199
8	H	-0.040
9	H	-0.040
10	H	-0.030
11	H	-0.030
12	H	0.042
13	H	0.042

<r²>	191.147
(<r²>)^1/2	13.826

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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