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	hartrees
Energy at 0K	-307.561018
Energy at 298.15K	-307.567691
HF Energy	-307.561018
Nuclear repulsion energy	269.509447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	3082	0.22
2	A₁	3149	3047	8.42
3	A₁	2984	2887	9.17
4	A₁	1722	1666	316.20
5	A₁	1688	1633	39.64
6	A₁	1428	1382	19.06
7	A₁	1421	1375	7.16
8	A₁	1195	1156	8.04
9	A₁	970	938	6.57
10	A₁	883	855	10.06
11	A₁	773	748	2.71
12	A₁	508	492	3.28
13	A₂	1207	1168	0.00
14	A₂	1023	989	0.00
15	A₂	756	732	0.00
16	A₂	367	355	0.00
17	B₁	2988	2891	4.08
18	B₁	1039	1006	0.03
19	B₁	951	920	29.42
20	B₁	868	840	29.41
21	B₁	581	562	23.31
22	B₁	324	314	2.52
23	B₁	128	124	1.15
24	B₂	3184	3080	13.34
25	B₂	3149	3046	12.51
26	B₂	1654	1601	2.57
27	B₂	1420	1374	28.07
28	B₂	1380	1335	0.13
29	B₂	1278	1236	31.02
30	B₂	1142	1105	8.44
31	B₂	994	961	6.12
32	B₂	579	560	1.50
33	B₂	457	442	13.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.108
C2	0.000	0.000	-1.814
C3	0.000	1.253	0.329
C4	0.000	-1.253	0.329
C5	0.000	1.253	-1.006
C6	0.000	-1.253	-1.006
O7	0.000	0.000	2.331
H8	0.000	2.171	0.902
H9	0.000	-2.171	0.902
H10	0.000	2.190	-1.552
H11	0.000	-2.190	-1.552
H12	0.864	0.000	-2.493
H13	-0.864	0.000	-2.493

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9223	1.4751	1.4751	2.4578	2.4578	1.2230	2.1803	2.1803	3.4454	3.4454	3.7028	3.7028
C2	2.9223		2.4827	2.4827	1.4911	1.4911	4.1453	3.4772	3.4772	2.2056	2.2056	1.0983	1.0983
C3	1.4751	2.4827		2.5056	1.3355	2.8397	2.3615	1.0820	3.4710	2.1016	3.9231	3.2060	3.2060
C4	1.4751	2.4827	2.5056		2.8397	1.3355	2.3615	3.4710	1.0820	3.9231	2.1016	3.2060	3.2060
C5	2.4578	1.4911	1.3355	2.8397		2.5065	3.5648	2.1175	3.9198	1.0840	3.4861	2.1274	2.1274
C6	2.4578	1.4911	2.8397	1.3355	2.5065		3.5648	3.9198	2.1175	3.4861	1.0840	2.1274	2.1274
O7	1.2230	4.1453	2.3615	2.3615	3.5648	3.5648		2.5986	2.5986	4.4579	4.4579	4.9003	4.9003
H8	2.1803	3.4772	1.0820	3.4710	2.1175	3.9198	2.5986		4.3411	2.4542	5.0036	4.1210	4.1210
H9	2.1803	3.4772	3.4710	1.0820	3.9198	2.1175	2.5986	4.3411		5.0036	2.4542	4.1210	4.1210
H10	3.4454	2.2056	2.1016	3.9231	1.0840	3.4861	4.4579	2.4542	5.0036		4.3798	2.5351	2.5351
H11	3.4454	2.2056	3.9231	2.1016	3.4861	1.0840	4.4579	5.0036	2.4542	4.3798		2.5351	2.5351
H12	3.7028	1.0983	3.2060	3.2060	2.1274	2.1274	4.9003	4.1210	4.1210	2.5351	2.5351		1.7275
H13	3.7028	1.0983	3.2060	3.2060	2.1274	2.1274	4.9003	4.1210	4.1210	2.5351	2.5351	1.7275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.887	C1	C3	H8	116.152
C1	C4	C6	121.887	C1	C4	H9	116.152
C2	C5	C3	122.790	C2	C5	H10	116.969
C2	C6	C4	122.790	C2	C6	H11	116.969
C3	C1	C4	116.267	C3	C1	O7	121.867
C3	C5	H10	120.241	C4	C1	O7	121.867
C4	C6	H11	120.241	C5	C2	C6	114.380
C5	C2	H12	109.553	C5	C2	H13	109.553
C5	C3	H8	121.961	C6	C2	H12	109.553
C6	C2	H13	109.553	C6	C4	H9	121.961
H12	C2	H13	103.712

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.847
2	C	0.055
3	C	-0.513
4	C	-0.513
5	C	-0.438
6	C	-0.438
7	O	-0.886
8	H	0.403
9	H	0.403
10	H	0.331
11	H	0.331
12	H	0.210
13	H	0.210

<r²>	187.279
(<r²>)^1/2	13.685

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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