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	hartrees
Energy at 0K	-303.236135
Energy at 298.15K	-303.242358
HF Energy	-303.236135
Nuclear repulsion energy	264.845511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3511	3097	1.90
2	A₁	3481	3070	22.98
3	A₁	3338	2945	0.76
4	A₁	1881	1660	43.71
5	A₁	1801	1589	18.65
6	A₁	1640	1447	7.70
7	A₁	1522	1343	3.41
8	A₁	1277	1126	0.88
9	A₁	993	876	0.78
10	A₁	957	844	3.37
11	A₁	798	704	1.26
12	A₁	511	451	0.38
13	A₂	1308	1154	0.00
14	A₂	1088	960	0.00
15	A₂	778	687	0.00
16	A₂	384	338	0.00
17	B₁	3421	3018	0.37
18	B₁	1093	965	0.22
19	B₁	1037	914	1.86
20	B₁	860	758	30.21
21	B₁	600	529	14.39
22	B₁	304	268	0.66
23	B₁	109	96	0.12
24	B₂	3510	3096	0.91
25	B₂	3479	3069	0.23
26	B₂	1837	1620	3.20
27	B₂	1525	1345	7.20
28	B₂	1492	1316	6.32
29	B₂	1324	1168	37.17
30	B₂	1213	1070	9.90
31	B₂	1079	951	4.20
32	B₂	604	533	0.68
33	B₂	442	390	6.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.137
C2	0.000	0.000	-1.853
C3	0.000	1.271	0.319
C4	0.000	-1.271	0.319
C5	0.000	1.269	-1.020
C6	0.000	-1.269	-1.020
O7	0.000	0.000	2.396
H8	0.000	2.212	0.882
H9	0.000	-2.212	0.882
H10	0.000	2.213	-1.582
H11	0.000	-2.213	-1.582
H12	0.880	0.000	-2.525
H13	-0.880	0.000	-2.525

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9897	1.5117	1.5117	2.5025	2.5025	1.2590	2.2269	2.2269	3.5053	3.5053	3.7659	3.7659
C2	2.9897		2.5168	2.5168	1.5182	1.5182	4.2487	3.5177	3.5177	2.2295	2.2295	1.1072	1.1072
C3	1.5117	2.5168		2.5430	1.3391	2.8720	2.4350	1.0964	3.5290	2.1211	3.9691	3.2371	3.2371
C4	1.5117	2.5168	2.5430		2.8720	1.3391	2.4350	3.5290	1.0964	3.9691	2.1211	3.2371	3.2371
C5	2.5025	1.5182	1.3391	2.8720		2.5385	3.6440	2.1230	3.9672	1.0982	3.5272	2.1564	2.1564
C6	2.5025	1.5182	2.8720	1.3391	2.5385		3.6440	3.9672	2.1230	3.5272	1.0982	2.1564	2.1564
O7	1.2590	4.2487	2.4350	2.4350	3.6440	3.6440		2.6806	2.6806	4.5516	4.5516	4.9987	4.9987
H8	2.2269	3.5177	1.0964	3.5290	2.1230	3.9672	2.6806		4.4246	2.4637	5.0648	4.1564	4.1564
H9	2.2269	3.5177	3.5290	1.0964	3.9672	2.1230	2.6806	4.4246		5.0648	2.4637	4.1564	4.1564
H10	3.5053	2.2295	2.1211	3.9691	1.0982	3.5272	4.5516	2.4637	5.0648		4.4259	2.5615	2.5615
H11	3.5053	2.2295	3.9691	2.1211	3.5272	1.0982	4.5516	5.0648	2.4637	4.4259		2.5615	2.5615
H12	3.7659	1.1072	3.2371	3.2371	2.1564	2.1564	4.9987	4.1564	4.1564	2.5615	2.5615		1.7602
H13	3.7659	1.1072	3.2371	3.2371	2.1564	2.1564	4.9987	4.1564	4.1564	2.5615	2.5615	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.650	C1	C3	H8	116.361
C1	C4	C6	122.650	C1	C4	H9	116.361
C2	C5	C3	123.370	C2	C5	H10	115.966
C2	C6	C4	123.370	C2	C6	H11	115.966
C3	C1	C4	114.510	C3	C1	O7	122.745
C3	C5	H10	120.664	C4	C1	O7	122.745
C4	C6	H11	120.664	C5	C2	C6	113.451
C5	C2	H12	109.447	C5	C2	H13	109.447
C5	C3	H8	120.989	C6	C2	H12	109.447
C6	C2	H13	109.447	C6	C4	H9	120.989
H12	C2	H13	105.281

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

using model chemistry: PBE1PBE/STO-3G

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	0.131
2	C	-0.157
3	C	-0.105
4	C	-0.105
5	C	-0.067
6	C	-0.067
7	O	-0.183
8	H	0.091
9	H	0.091
10	H	0.087
11	H	0.087
12	H	0.100
13	H	0.100

<r²>	190.533
(<r²>)^1/2	13.803

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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