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	hartrees
Energy at 0K	-307.295498
Energy at 298.15K	-307.302156
HF Energy	-306.908664
Nuclear repulsion energy	269.449260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	3082	0.15
2	A₁	3175	3047	7.29
3	A₁	3015	2893	8.71
4	A₁	1724	1654	224.02
5	A₁	1683	1614	37.51
6	A₁	1442	1383	18.06
7	A₁	1424	1367	4.02
8	A₁	1196	1148	7.44
9	A₁	971	932	5.91
10	A₁	890	854	9.18
11	A₁	777	745	2.26
12	A₁	506	485	2.65
13	A₂	1214	1164	0.00
14	A₂	1021	980	0.00
15	A₂	757	726	0.00
16	A₂	365	350	0.00
17	B₁	3029	2906	5.24
18	B₁	1036	994	0.19
19	B₁	957	918	27.07
20	B₁	864	829	32.46
21	B₁	580	556	22.35
22	B₁	318	305	2.42
23	B₁	125	120	0.97
24	B₂	3211	3081	13.77
25	B₂	3175	3046	12.23
26	B₂	1656	1589	3.15
27	B₂	1431	1373	33.92
28	B₂	1389	1332	0.45
29	B₂	1283	1231	27.10
30	B₂	1147	1100	8.23
31	B₂	1001	961	6.04
32	B₂	579	555	1.18
33	B₂	454	435	13.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.108
C2	0.000	0.000	-1.817
C3	0.000	1.252	0.330
C4	0.000	-1.252	0.330
C5	0.000	1.252	-1.008
C6	0.000	-1.252	-1.008
O7	0.000	0.000	2.333
H8	0.000	2.169	0.902
H9	0.000	-2.169	0.902
H10	0.000	2.189	-1.551
H11	0.000	-2.189	-1.551
H12	0.864	0.000	-2.491
H13	-0.864	0.000	-2.491

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9250	1.4739	1.4739	2.4590	2.4590	1.2249	2.1787	2.1787	3.4445	3.4445	3.7018	3.7018
C2	2.9250		2.4850	2.4850	1.4908	1.4908	4.1499	3.4776	3.4776	2.2052	2.2052	1.0964	1.0964
C3	1.4739	2.4850		2.5034	1.3380	2.8391	2.3621	1.0808	3.4680	2.1017	3.9214	3.2051	3.2051
C4	1.4739	2.4850	2.5034		2.8391	1.3380	2.3621	3.4680	1.0808	3.9214	2.1017	3.2051	3.2051
C5	2.4590	1.4908	1.3380	2.8391		2.5047	3.5681	2.1182	3.9181	1.0828	3.4841	2.1250	2.1250
C6	2.4590	1.4908	2.8391	1.3380	2.5047		3.5681	3.9181	2.1182	3.4841	1.0828	2.1250	2.1250
O7	1.2249	4.1499	2.3621	2.3621	3.5681	3.5681		2.5987	2.5987	4.4587	4.4587	4.9012	4.9012
H8	2.1787	3.4776	1.0808	3.4680	2.1182	3.9181	2.5987		4.3378	2.4528	5.0009	4.1186	4.1186
H9	2.1787	3.4776	3.4680	1.0808	3.9181	2.1182	2.5987	4.3378		5.0009	2.4528	4.1186	4.1186
H10	3.4445	2.2052	2.1017	3.9214	1.0828	3.4841	4.4587	2.4528	5.0009		4.3783	2.5344	2.5344
H11	3.4445	2.2052	3.9214	2.1017	3.4841	1.0828	4.4587	5.0009	2.4528	4.3783		2.5344	2.5344
H12	3.7018	1.0964	3.2051	3.2051	2.1250	2.1250	4.9012	4.1186	4.1186	2.5344	2.5344		1.7287
H13	3.7018	1.0964	3.2051	3.2051	2.1250	2.1250	4.9012	4.1186	4.1186	2.5344	2.5344	1.7287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.901	C1	C3	H8	116.192
C1	C4	C6	121.901	C1	C4	H9	116.192
C2	C5	C3	122.826	C2	C5	H10	117.043
C2	C6	C4	122.826	C2	C6	H11	117.043
C3	C1	C4	116.255	C3	C1	O7	121.873
C3	C5	H10	120.131	C4	C1	O7	121.873
C4	C6	H11	120.131	C5	C2	C6	114.292
C5	C2	H12	109.496	C5	C2	H13	109.496
C5	C3	H8	121.907	C6	C2	H12	109.496
C6	C2	H13	109.496	C6	C4	H9	121.907
H12	C2	H13	104.070

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

using model chemistry: B2PLYP/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	0.233
2	C	-0.128
3	C	-0.184
4	C	-0.184
5	C	-0.124
6	C	-0.124
7	O	-0.305
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.145
12	H	0.118
13	H	0.118

<r²>	187.166
(<r²>)^1/2	13.681

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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