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	hartrees
Energy at 0K	-307.571026
Energy at 298.15K	-307.577627
HF Energy	-307.571026
Nuclear repulsion energy	269.243292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3071	0.38
2	A₁	3143	3033	10.31
3	A₁	2982	2878	10.30
4	A₁	1709	1650	245.48
5	A₁	1676	1618	82.10
6	A₁	1429	1379	19.52
7	A₁	1419	1370	4.83
8	A₁	1190	1149	8.07
9	A₁	964	931	6.45
10	A₁	883	852	9.86
11	A₁	772	745	2.01
12	A₁	498	481	2.99
13	A₂	1200	1158	0.00
14	A₂	1019	983	0.00
15	A₂	752	726	0.00
16	A₂	359	346	0.00
17	B₁	2990	2886	4.56
18	B₁	1033	998	0.02
19	B₁	947	914	31.19
20	B₁	861	831	26.10
21	B₁	571	551	22.79
22	B₁	315	304	2.47
23	B₁	123	119	0.97
24	B₂	3180	3069	16.81
25	B₂	3142	3033	15.06
26	B₂	1646	1589	2.59
27	B₂	1420	1371	28.66
28	B₂	1376	1329	0.28
29	B₂	1276	1232	29.06
30	B₂	1134	1094	7.27
31	B₂	993	958	5.67
32	B₂	569	550	1.21
33	B₂	443	428	13.10

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	1.253	-1.008
C6	0.000	-1.253	-1.008
O7	0.000	0.000	2.335
H8	0.000	2.172	0.904
H9	0.000	-2.172	0.904
H10	0.000	2.191	-1.555
H11	0.000	-2.191	-1.555
H12	0.866	0.000	-2.495
H13	-0.866	0.000	-2.495

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9243	1.4737	1.4737	2.4590	2.4590	1.2278	2.1811	2.1811	3.4484	3.4484	3.7053	3.7053
C2	2.9243		2.4853	2.4853	1.4911	1.4911	4.1521	3.4808	3.4808	2.2064	2.2064	1.0999	1.0999
C3	1.4737	2.4853		2.5040	1.3385	2.8401	2.3640	1.0837	3.4712	2.1064	3.9254	3.2093	3.2093
C4	1.4737	2.4853	2.5040		2.8401	1.3385	2.3640	3.4712	1.0837	3.9254	2.1064	3.2093	3.2093
C5	2.4590	1.4911	1.3385	2.8401		2.5058	3.5707	2.1212	3.9220	1.0859	3.4870	2.1284	2.1284
C6	2.4590	1.4911	2.8401	1.3385	2.5058		3.5707	3.9220	2.1212	3.4870	1.0859	2.1284	2.1284
O7	1.2278	4.1521	2.3640	2.3640	3.5707	3.5707		2.6011	2.6011	4.4652	4.4652	4.9075	4.9075
H8	2.1811	3.4808	1.0837	3.4712	2.1212	3.9220	2.6011		4.3431	2.4591	5.0078	4.1252	4.1252
H9	2.1811	3.4808	3.4712	1.0837	3.9220	2.1212	2.6011	4.3431		5.0078	2.4591	4.1252	4.1252
H10	3.4484	2.2064	2.1064	3.9254	1.0859	3.4870	4.4652	2.4591	5.0078		4.3818	2.5363	2.5363
H11	3.4484	2.2064	3.9254	2.1064	3.4870	1.0859	4.4652	5.0078	2.4591	4.3818		2.5363	2.5363
H12	3.7053	1.0999	3.2093	3.2093	2.1284	2.1284	4.9075	4.1252	4.1252	2.5363	2.5363		1.7315
H13	3.7053	1.0999	3.2093	3.2093	2.1284	2.1284	4.9075	4.1252	4.1252	2.5363	2.5363	1.7315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.876	C1	C3	H8	116.213
C1	C4	C6	121.876	C1	C4	H9	116.213
C2	C5	C3	122.794	C2	C5	H10	116.914
C2	C6	C4	122.794	C2	C6	H11	116.914
C3	C1	C4	116.325	C3	C1	O7	121.837
C3	C5	H10	120.292	C4	C1	O7	121.837
C4	C6	H11	120.292	C5	C2	C6	114.335
C5	C2	H12	109.537	C5	C2	H13	109.537
C5	C3	H8	121.911	C6	C2	H12	109.537
C6	C2	H13	109.537	C6	C4	H9	121.911
H12	C2	H13	103.834

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

using model chemistry: TPSSh/aug-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	0.895
2	C	0.341
3	C	-0.428
4	C	-0.428
5	C	-0.315
6	C	-0.315
7	O	-0.952
8	H	0.301
9	H	0.301
10	H	0.161
11	H	0.161
12	H	0.139
13	H	0.139

<r²>	187.325
(<r²>)^1/2	13.687

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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