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	hartrees
Energy at 0K	-307.346738
Energy at 298.15K	-307.353356
HF Energy	-307.346738
Nuclear repulsion energy	268.587062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	3097	0.42
2	A₁	3171	3060	7.29
3	A₁	3005	2900	9.13
4	A₁	1772	1710	286.01
5	A₁	1716	1656	2.87
6	A₁	1402	1353	0.56
7	A₁	1389	1340	24.95
8	A₁	1175	1134	6.17
9	A₁	957	924	6.15
10	A₁	899	868	11.47
11	A₁	782	755	0.82
12	A₁	503	485	2.92
13	A₂	1189	1147	0.00
14	A₂	1014	979	0.00
15	A₂	752	726	0.00
16	A₂	361	349	0.00
17	B₁	3026	2920	4.80
18	B₁	1027	991	0.01
19	B₁	939	906	26.44
20	B₁	865	834	25.61
21	B₁	574	554	22.74
22	B₁	316	305	3.60
23	B₁	129	124	0.56
24	B₂	3208	3096	13.84
25	B₂	3170	3059	12.27
26	B₂	1682	1623	2.94
27	B₂	1425	1375	37.20
28	B₂	1372	1324	2.85
29	B₂	1261	1217	21.86
30	B₂	1130	1090	8.07
31	B₂	1002	967	7.08
32	B₂	575	554	0.92
33	B₂	451	435	13.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.115
C2	0.000	0.000	-1.819
C3	0.000	1.254	0.331
C4	0.000	-1.254	0.331
C5	0.000	1.254	-1.012
C6	0.000	-1.254	-1.012
O7	0.000	0.000	2.339
H8	0.000	2.180	0.910
H9	0.000	-2.180	0.910
H10	0.000	2.201	-1.563
H11	0.000	-2.201	-1.563
H12	0.870	0.000	-2.505
H13	-0.870	0.000	-2.505

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9337	1.4782	1.4782	2.4691	2.4691	1.2244	2.1898	2.1898	3.4657	3.4657	3.7231	3.7231
C2	2.9337		2.4891	2.4891	1.4913	1.4913	4.1581	3.4934	3.4934	2.2157	2.2157	1.1084	1.1084
C3	1.4782	2.4891		2.5072	1.3434	2.8449	2.3670	1.0928	3.4824	2.1175	3.9395	3.2210	3.2210
C4	1.4782	2.4891	2.5072		2.8449	1.3434	2.3670	3.4824	1.0928	3.9395	2.1175	3.2210	3.2210
C5	2.4691	1.4913	1.3434	2.8449		2.5084	3.5782	2.1340	3.9360	1.0950	3.4985	2.1354	2.1354
C6	2.4691	1.4913	2.8449	1.3434	2.5084		3.5782	3.9360	2.1340	3.4985	1.0950	2.1354	2.1354
O7	1.2244	4.1581	2.3670	2.3670	3.5782	3.5782		2.6066	2.6066	4.4796	4.4796	4.9219	4.9219
H8	2.1898	3.4934	1.0928	3.4824	2.1340	3.9360	2.6066		4.3605	2.4731	5.0309	4.1447	4.1447
H9	2.1898	3.4934	3.4824	1.0928	3.9360	2.1340	2.6066	4.3605		5.0309	2.4731	4.1447	4.1447
H10	3.4657	2.2157	2.1175	3.9395	1.0950	3.4985	4.4796	2.4731	5.0309		4.4016	2.5475	2.5475
H11	3.4657	2.2157	3.9395	2.1175	3.4985	1.0950	4.4796	5.0309	2.4731	4.4016		2.5475	2.5475
H12	3.7231	1.1084	3.2210	3.2210	2.1354	2.1354	4.9219	4.1447	4.1447	2.5475	2.5475		1.7409
H13	3.7231	1.1084	3.2210	3.2210	2.1354	2.1354	4.9219	4.1447	4.1447	2.5475	2.5475	1.7409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.027	C1	C3	H8	115.993
C1	C4	C6	122.027	C1	C4	H9	115.993
C2	C5	C3	122.731	C2	C5	H10	117.066
C2	C6	C4	122.731	C2	C6	H11	117.066
C3	C1	C4	115.996	C3	C1	O7	122.002
C3	C5	H10	120.203	C4	C1	O7	122.002
C4	C6	H11	120.203	C5	C2	C6	114.487
C5	C2	H12	109.570	C5	C2	H13	109.570
C5	C3	H8	121.980	C6	C2	H12	109.570
C6	C2	H13	109.570	C6	C4	H9	121.980
H12	C2	H13	103.502

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

using model chemistry: B3PW91/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	0.089
2	C	0.028
3	C	-0.003
4	C	-0.003
5	C	-0.059
6	C	-0.059
7	O	-0.242
8	H	0.017
9	H	0.017
10	H	0.024
11	H	0.024
12	H	0.083
13	H	0.083

<r²>	187.624
(<r²>)^1/2	13.698

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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