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	hartrees
Energy at 0K	-307.129720
Energy at 298.15K	-307.136135
HF Energy	-307.129720
Nuclear repulsion energy	267.717524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3086	1.07
2	A₁	3080	3048	15.01
3	A₁	2923	2892	11.40
4	A₁	1681	1663	227.99
5	A₁	1647	1630	25.00
6	A₁	1387	1372	26.07
7	A₁	1374	1359	3.16
8	A₁	1158	1146	7.64
9	A₁	936	927	6.72
10	A₁	873	864	10.77
11	A₁	758	750	1.14
12	A₁	493	488	2.96
13	A₂	1168	1156	0.00
14	A₂	966	956	0.00
15	A₂	720	713	0.00
16	A₂	345	341	0.00
17	B₁	2930	2900	7.05
18	B₁	981	971	0.01
19	B₁	910	901	27.29
20	B₁	832	823	33.27
21	B₁	552	546	29.43
22	B₁	299	296	2.83
23	B₁	121	120	0.43
24	B₂	3116	3084	26.54
25	B₂	3079	3047	19.16
26	B₂	1611	1595	3.47
27	B₂	1379	1364	31.68
28	B₂	1338	1324	0.59
29	B₂	1234	1221	21.31
30	B₂	1106	1095	10.79
31	B₂	976	966	8.73
32	B₂	560	555	1.64
33	B₂	439	434	12.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.118
C2	0.000	0.000	-1.825
C3	0.000	1.255	0.331
C4	0.000	-1.255	0.331
C5	0.000	1.258	-1.017
C6	0.000	-1.258	-1.017
O7	0.000	0.000	2.352
H8	0.000	2.183	0.911
H9	0.000	-2.183	0.911
H10	0.000	2.205	-1.569
H11	0.000	-2.205	-1.569
H12	0.869	0.000	-2.515
H13	-0.869	0.000	-2.515

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9427	1.4812	1.4812	2.4780	2.4780	1.2337	2.1924	2.1924	3.4759	3.4759	3.7356	3.7356
C2	2.9427		2.4947	2.4947	1.4951	1.4951	4.1764	3.4998	3.4998	2.2197	2.2197	1.1099	1.1099
C3	1.4812	2.4947		2.5099	1.3482	2.8518	2.3784	1.0940	3.4862	2.1245	3.9474	3.2299	3.2299
C4	1.4812	2.4947	2.5099		2.8518	1.3482	2.3784	3.4862	1.0940	3.9474	2.1245	3.2299	3.2299
C5	2.4780	1.4951	1.3482	2.8518		2.5161	3.5958	2.1383	3.9441	1.0961	3.5067	2.1407	2.1407
C6	2.4780	1.4951	2.8518	1.3482	2.5161		3.5958	3.9441	2.1383	3.5067	1.0961	2.1407	2.1407
O7	1.2337	4.1764	2.3784	2.3784	3.5958	3.5958		2.6152	2.6152	4.4981	4.4981	4.9438	4.9438
H8	2.1924	3.4998	1.0940	3.4862	2.1383	3.9441	2.6152		4.3653	2.4802	5.0400	4.1543	4.1543
H9	2.1924	3.4998	3.4862	1.0940	3.9441	2.1383	2.6152	4.3653		5.0400	2.4802	4.1543	4.1543
H10	3.4759	2.2197	2.1245	3.9474	1.0961	3.5067	4.4981	2.4802	5.0400		4.4098	2.5519	2.5519
H11	3.4759	2.2197	3.9474	2.1245	3.5067	1.0961	4.4981	5.0400	2.4802	4.4098		2.5519	2.5519
H12	3.7356	1.1099	3.2299	3.2299	2.1407	2.1407	4.9438	4.1543	4.1543	2.5519	2.5519		1.7381
H13	3.7356	1.1099	3.2299	3.2299	2.1407	2.1407	4.9438	4.1543	4.1543	2.5519	2.5519	1.7381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.213	C1	C3	H8	115.912
C1	C4	C6	122.213	C1	C4	H9	115.912
C2	C5	C3	122.574	C2	C5	H10	117.051
C2	C6	C4	122.574	C2	C6	H11	117.051
C3	C1	C4	115.835	C3	C1	O7	122.082
C3	C5	H10	120.375	C4	C1	O7	122.082
C4	C6	H11	120.375	C5	C2	C6	114.590
C5	C2	H12	109.640	C5	C2	H13	109.640
C5	C3	H8	121.875	C6	C2	H12	109.640
C6	C2	H13	109.640	C6	C4	H9	121.875
H12	C2	H13	103.066

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

using model chemistry: PBEPBE/6-311G*

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	0.247
2	C	-0.494
3	C	-0.237
4	C	-0.237
5	C	-0.144
6	C	-0.144
7	O	-0.303
8	H	0.201
9	H	0.201
10	H	0.204
11	H	0.204
12	H	0.251
13	H	0.251

<r²>	189.049
(<r²>)^1/2	13.750

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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