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	hartrees
Energy at 0K	-307.240393
Energy at 298.15K	-307.246663
HF Energy	-306.902227
Nuclear repulsion energy	269.174319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3072	0.07
2	A₁	3184	3038	6.76
3	A₁	3025	2887	9.01
4	A₁	1720	1642	215.74
5	A₁	1680	1603	64.45
6	A₁	1448	1382	19.37
7	A₁	1428	1363	2.90
8	A₁	1205	1150	8.01
9	A₁	968	924	5.50
10	A₁	889	849	8.88
11	A₁	775	740	2.63
12	A₁	508	485	2.79
13	A₂	1203	1148	0.00
14	A₂	957	913	0.00
15	A₂	734	700	0.00
16	A₂	334	319	0.00
17	B₁	3041	2902	5.40
18	B₁	978	934	18.51
19	B₁	940	898	6.02
20	B₁	760	725	51.15
21	B₁	546	521	13.74
22	B₁	202	192	1.26
23	B₁	66	63	1.76
24	B₂	3217	3071	13.58
25	B₂	3183	3038	12.76
26	B₂	1657	1582	2.45
27	B₂	1430	1364	31.81
28	B₂	1393	1329	0.82
29	B₂	1287	1228	29.97
30	B₂	1153	1101	10.93
31	B₂	1001	956	6.44
32	B₂	579	553	1.30
33	B₂	457	436	13.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.109
C2	0.000	0.000	-1.819
C3	0.000	1.253	0.330
C4	0.000	-1.253	0.330
C5	0.000	1.254	-1.009
C6	0.000	-1.254	-1.009
O7	0.000	0.000	2.336
H8	0.000	2.172	0.902
H9	0.000	-2.172	0.902
H10	0.000	2.192	-1.553
H11	0.000	-2.192	-1.553
H12	0.867	0.000	-2.491
H13	-0.867	0.000	-2.491

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9275	1.4757	1.4757	2.4610	2.4610	1.2266	2.1814	2.1814	3.4479	3.4479	3.7028	3.7028
C2	2.9275		2.4873	2.4873	1.4928	1.4928	4.1541	3.4813	3.4813	2.2077	2.2077	1.0971	1.0971
C3	1.4757	2.4873		2.5066	1.3386	2.8422	2.3650	1.0822	3.4724	2.1035	3.9258	3.2062	3.2062
C4	1.4757	2.4873	2.5066		2.8422	1.3386	2.3650	3.4724	1.0822	3.9258	2.1035	3.2062	3.2062
C5	2.4610	1.4928	1.3386	2.8422		2.5079	3.5715	2.1200	3.9226	1.0841	3.4883	2.1263	2.1263
C6	2.4610	1.4928	2.8422	1.3386	2.5079		3.5715	3.9226	2.1200	3.4883	1.0841	2.1263	2.1263
O7	1.2266	4.1541	2.3650	2.3650	3.5715	3.5715		2.6019	2.6019	4.4633	4.4633	4.9036	4.9036
H8	2.1814	3.4813	1.0822	3.4724	2.1200	3.9226	2.6019		4.3433	2.4552	5.0066	4.1210	4.1210
H9	2.1814	3.4813	3.4724	1.0822	3.9226	2.1200	2.6019	4.3433		5.0066	2.4552	4.1210	4.1210
H10	3.4479	2.2077	2.1035	3.9258	1.0841	3.4883	4.4633	2.4552	5.0066		4.3834	2.5368	2.5368
H11	3.4479	2.2077	3.9258	2.1035	3.4883	1.0841	4.4633	5.0066	2.4552	4.3834		2.5368	2.5368
H12	3.7028	1.0971	3.2062	3.2062	2.1263	2.1263	4.9036	4.1210	4.1210	2.5368	2.5368		1.7340
H13	3.7028	1.0971	3.2062	3.2062	2.1263	2.1263	4.9036	4.1210	4.1210	2.5368	2.5368	1.7340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.892	C1	C3	H8	116.198
C1	C4	C6	121.892	C1	C4	H9	116.198
C2	C5	C3	122.830	C2	C5	H10	117.020
C2	C6	C4	122.830	C2	C6	H11	117.020
C3	C1	C4	116.273	C3	C1	O7	121.863
C3	C5	H10	120.150	C4	C1	O7	121.863
C4	C6	H11	120.150	C5	C2	C6	114.284
C5	C2	H12	109.419	C5	C2	H13	109.419
C5	C3	H8	121.910	C6	C2	H12	109.419
C6	C2	H13	109.419	C6	C4	H9	121.910
H12	C2	H13	104.416

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

using model chemistry: B2PLYP/TZVP

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	0.194
2	C	-0.173
3	C	-0.181
4	C	-0.181
5	C	-0.086
6	C	-0.086
7	O	-0.281
8	H	0.125
9	H	0.125
10	H	0.134
11	H	0.134
12	H	0.137
13	H	0.137

<r²>	187.762
(<r²>)^1/2	13.703

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

using model chemistry: B2PLYP/TZVP

States and conformations

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