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	hartrees
Energy at 0K	-305.581606
Energy at 298.15K	-305.588616
HF Energy	-305.581606
Nuclear repulsion energy	270.018529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3361	3060	0.08
2	A₁	3322	3025	9.66
3	A₁	3154	2872	20.54
4	A₁	1935	1762	537.42
5	A₁	1845	1680	4.76
6	A₁	1553	1414	8.73
7	A₁	1517	1382	4.07
8	A₁	1273	1159	9.32
9	A₁	1036	943	3.19
10	A₁	933	850	6.22
11	A₁	819	746	2.28
12	A₁	535	487	3.67
13	A₂	1312	1194	0.00
14	A₂	1108	1009	0.00
15	A₂	818	745	0.00
16	A₂	396	361	0.00
17	B₁	3177	2893	11.04
18	B₁	1132	1031	1.25
19	B₁	1038	945	43.80
20	B₁	937	854	41.31
21	B₁	630	573	22.79
22	B₁	346	315	2.02
23	B₁	135	123	1.80
24	B₂	3359	3059	15.29
25	B₂	3321	3025	13.20
26	B₂	1812	1650	1.23
27	B₂	1541	1403	32.43
28	B₂	1497	1363	7.76
29	B₂	1372	1249	38.04
30	B₂	1220	1111	6.98
31	B₂	1053	959	5.11
32	B₂	614	559	0.31
33	B₂	488	444	18.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.110
C2	0.000	0.000	-1.815
C3	0.000	1.262	0.331
C4	0.000	-1.262	0.331
C5	0.000	1.256	-0.998
C6	0.000	-1.256	-0.998
O7	0.000	0.000	2.310
H8	0.000	2.178	0.903
H9	0.000	-2.178	0.903
H10	0.000	2.192	-1.542
H11	0.000	-2.192	-1.542
H12	0.870	0.000	-2.479
H13	-0.870	0.000	-2.479

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9249	1.4829	1.4829	2.4534	2.4534	1.1999	2.1876	2.1876	3.4406	3.4406	3.6930	3.6930
C2	2.9249		2.4892	2.4892	1.4986	1.4986	4.1248	3.4829	3.4829	2.2086	2.2086	1.0943	1.0943
C3	1.4829	2.4892		2.5235	1.3283	2.8467	2.3471	1.0801	3.4868	2.0912	3.9287	3.2007	3.2007
C4	1.4829	2.4892	2.5235		2.8467	1.3283	2.3471	3.4868	1.0801	3.9287	2.0912	3.2007	3.2007
C5	2.4534	1.4986	1.3283	2.8467		2.5121	3.5379	2.1123	3.9247	1.0827	3.4905	2.1282	2.1282
C6	2.4534	1.4986	2.8467	1.3283	2.5121		3.5379	3.9247	2.1123	3.4905	1.0827	2.1282	2.1282
O7	1.1999	4.1248	2.3471	2.3471	3.5379	3.5379		2.5927	2.5927	4.4320	4.4320	4.8674	4.8674
H8	2.1876	3.4829	1.0801	3.4868	2.1123	3.9247	2.5927		4.3556	2.4453	5.0072	4.1157	4.1157
H9	2.1876	3.4829	3.4868	1.0801	3.9247	2.1123	2.5927	4.3556		5.0072	2.4453	4.1157	4.1157
H10	3.4406	2.2086	2.0912	3.9287	1.0827	3.4905	4.4320	2.4453	5.0072		4.3834	2.5373	2.5373
H11	3.4406	2.2086	3.9287	2.0912	3.4905	1.0827	4.4320	5.0072	2.4453	4.3834		2.5373	2.5373
H12	3.6930	1.0943	3.2007	3.2007	2.1282	2.1282	4.8674	4.1157	4.1157	2.5373	2.5373		1.7393
H13	3.6930	1.0943	3.2007	3.2007	2.1282	2.1282	4.8674	4.1157	4.1157	2.5373	2.5373	1.7393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.450	C1	C3	H8	116.311
C1	C4	C6	121.450	C1	C4	H9	116.311
C2	C5	C3	123.302	C2	C5	H10	116.738
C2	C6	C4	123.302	C2	C6	H11	116.738
C3	C1	C4	116.607	C3	C1	O7	121.697
C3	C5	H10	119.960	C4	C1	O7	121.697
C4	C6	H11	119.960	C5	C2	C6	113.889
C5	C2	H12	109.335	C5	C2	H13	109.335
C5	C3	H8	122.238	C6	C2	H12	109.335
C6	C2	H13	109.335	C6	C4	H9	122.238
H12	C2	H13	105.253

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

using model chemistry: HF/aug-cc-pVDZ

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	0.181
2	C	-0.004
3	C	0.556
4	C	0.556
5	C	0.501
6	C	0.501
7	O	-0.827
8	H	-0.427
9	H	-0.427
10	H	-0.415
11	H	-0.415
12	H	0.110
13	H	0.110

<r²>	186.758
(<r²>)^1/2	13.666

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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