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	hartrees
Energy at 0K	-305.371067
Energy at 298.15K	-305.377622
HF Energy	-305.371067
Nuclear repulsion energy	266.213132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3115	0.40
2	A₁	3098	3070	5.86
3	A₁	2933	2907	4.54
4	A₁	1668	1653	73.92
5	A₁	1618	1603	65.68
6	A₁	1431	1418	25.44
7	A₁	1396	1384	1.40
8	A₁	1199	1188	6.05
9	A₁	949	941	5.68
10	A₁	862	854	9.57
11	A₁	749	742	0.82
12	A₁	505	500	2.44
13	A₂	1217	1206	0.00
14	A₂	1013	1004	0.00
15	A₂	743	736	0.00
16	A₂	358	355	0.00
17	B₁	2948	2921	3.53
18	B₁	1025	1015	4.30
19	B₁	928	920	28.17
20	B₁	867	860	29.59
21	B₁	575	570	44.95
22	B₁	321	318	2.31
23	B₁	134	133	0.07
24	B₂	3141	3112	17.52
25	B₂	3096	3068	13.86
26	B₂	1615	1600	5.75
27	B₂	1381	1368	15.37
28	B₂	1339	1327	5.14
29	B₂	1247	1236	24.12
30	B₂	1127	1117	19.33
31	B₂	975	966	13.94
32	B₂	570	565	2.56
33	B₂	427	423	10.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.126
C2	0.000	0.000	-1.844
C3	0.000	1.251	0.327
C4	0.000	-1.251	0.327
C5	0.000	1.263	-1.024
C6	0.000	-1.263	-1.024
O7	0.000	0.000	2.383
H8	0.000	2.180	0.904
H9	0.000	-2.180	0.904
H10	0.000	2.209	-1.576
H11	0.000	-2.209	-1.576
H12	0.882	0.000	-2.522
H13	-0.882	0.000	-2.522

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9699	1.4848	1.4848	2.4927	2.4927	1.2571	2.1909	2.1909	3.4899	3.4899	3.7533	3.7533
C2	2.9699		2.5057	2.5057	1.5059	1.5059	4.2270	3.5074	3.5074	2.2257	2.2257	1.1128	1.1128
C3	1.4848	2.5057		2.5029	1.3502	2.8537	2.4071	1.0930	3.4793	2.1299	3.9493	3.2344	3.2344
C4	1.4848	2.5057	2.5029		2.8537	1.3502	2.4071	3.4793	1.0930	3.9493	2.1299	3.2344	3.2344
C5	2.4927	1.5059	1.3502	2.8537		2.5252	3.6329	2.1343	3.9451	1.0961	3.5157	2.1492	2.1492
C6	2.4927	1.5059	2.8537	1.3502	2.5252		3.6329	3.9451	2.1343	3.5157	1.0961	2.1492	2.1492
O7	1.2571	4.2270	2.4071	2.4071	3.6329	3.6329		2.6342	2.6342	4.5335	4.5335	4.9840	4.9840
H8	2.1909	3.5074	1.0930	3.4793	2.1343	3.9451	2.6342		4.3593	2.4797	5.0410	4.1555	4.1555
H9	2.1909	3.5074	3.4793	1.0930	3.9451	2.1343	2.6342	4.3593		5.0410	2.4797	4.1555	4.1555
H10	3.4899	2.2257	2.1299	3.9493	1.0961	3.5157	4.5335	2.4797	5.0410		4.4188	2.5605	2.5605
H11	3.4899	2.2257	3.9493	2.1299	3.5157	1.0961	4.5335	5.0410	2.4797	4.4188		2.5605	2.5605
H12	3.7533	1.1128	3.2344	3.2344	2.1492	2.1492	4.9840	4.1555	4.1555	2.5605	2.5605		1.7645
H13	3.7533	1.1128	3.2344	3.2344	2.1492	2.1492	4.9840	4.1555	4.1555	2.5605	2.5605	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	123.035	C1	C3	H8	115.567
C1	C4	C6	123.035	C1	C4	H9	115.567
C2	C5	C3	122.548	C2	C5	H10	116.726
C2	C6	C4	122.548	C2	C6	H11	116.726
C3	C1	C4	114.879	C3	C1	O7	122.561
C3	C5	H10	120.727	C4	C1	O7	122.561
C4	C6	H11	120.727	C5	C2	C6	113.957
C5	C2	H12	109.398	C5	C2	H13	109.398
C5	C3	H8	121.398	C6	C2	H12	109.398
C6	C2	H13	109.398	C6	C4	H9	121.398
H12	C2	H13	104.899

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

using model chemistry: PBEPBE/3-21G

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	0.331
2	C	-0.527
3	C	-0.203
4	C	-0.203
5	C	-0.154
6	C	-0.154
7	O	-0.457
8	H	0.217
9	H	0.217
10	H	0.213
11	H	0.213
12	H	0.253
13	H	0.253

<r²>	190.744
(<r²>)^1/2	13.811

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

using model chemistry: PBEPBE/3-21G

States and conformations

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