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	hartrees
Energy at 0K	-307.342710
Energy at 298.15K	-307.349163
HF Energy	-307.342710
Nuclear repulsion energy	266.927460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	3094	0.95
2	A₁	3073	3056	11.57
3	A₁	2904	2888	14.11
4	A₁	1661	1652	210.48
5	A₁	1633	1624	9.03
6	A₁	1388	1380	15.81
7	A₁	1375	1367	1.77
8	A₁	1161	1155	5.06
9	A₁	931	926	7.22
10	A₁	856	851	7.66
11	A₁	746	742	1.38
12	A₁	490	488	2.63
13	A₂	1156	1150	0.00
14	A₂	978	973	0.00
15	A₂	733	729	0.00
16	A₂	349	347	0.00
17	B₁	2907	2891	8.63
18	B₁	998	993	0.04
19	B₁	928	923	17.30
20	B₁	841	837	20.84
21	B₁	565	562	15.36
22	B₁	310	309	2.55
23	B₁	128	127	0.70
24	B₂	3109	3092	26.08
25	B₂	3072	3055	17.40
26	B₂	1595	1586	3.04
27	B₂	1361	1353	25.13
28	B₂	1325	1318	0.07
29	B₂	1226	1219	25.01
30	B₂	1101	1095	11.91
31	B₂	961	956	5.67
32	B₂	559	555	1.35
33	B₂	437	434	12.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.122
C2	0.000	0.000	-1.834
C3	0.000	1.260	0.332
C4	0.000	-1.260	0.332
C5	0.000	1.264	-1.018
C6	0.000	-1.264	-1.018
O7	0.000	0.000	2.358
H8	0.000	2.184	0.914
H9	0.000	-2.184	0.914
H10	0.000	2.208	-1.572
H11	0.000	-2.208	-1.572
H12	0.870	0.000	-2.523
H13	-0.870	0.000	-2.523

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9563	1.4873	1.4873	2.4855	2.4855	1.2355	2.1943	2.1943	3.4831	3.4831	3.7476	3.7476
C2	2.9563		2.5058	2.5058	1.5051	1.5051	4.1918	3.5102	3.5102	2.2236	2.2236	1.1099	1.1099
C3	1.4873	2.5058		2.5198	1.3495	2.8623	2.3856	1.0923	3.4930	2.1266	3.9560	3.2396	3.2396
C4	1.4873	2.5058	2.5198		2.8623	1.3495	2.3856	3.4930	1.0923	3.9560	2.1266	3.2396	3.2396
C5	2.4855	1.5051	1.3495	2.8623		2.5287	3.6043	2.1392	3.9526	1.0943	3.5163	2.1499	2.1499
C6	2.4855	1.5051	2.8623	1.3495	2.5287		3.6043	3.9526	2.1392	3.5163	1.0943	2.1499	2.1499
O7	1.2355	4.1918	2.3856	2.3856	3.6043	3.6043		2.6185	2.6185	4.5072	4.5072	4.9576	4.9576
H8	2.1943	3.5102	1.0923	3.4930	2.1392	3.9526	2.6185		4.3687	2.4853	5.0467	4.1640	4.1640
H9	2.1943	3.5102	3.4930	1.0923	3.9526	2.1392	2.6185	4.3687		5.0467	2.4853	4.1640	4.1640
H10	3.4831	2.2236	2.1266	3.9560	1.0943	3.5163	4.5072	2.4853	5.0467		4.4161	2.5569	2.5569
H11	3.4831	2.2236	3.9560	2.1266	3.5163	1.0943	4.5072	5.0467	2.4853	4.4161		2.5569	2.5569
H12	3.7476	1.1099	3.2396	3.2396	2.1499	2.1499	4.9576	4.1640	4.1640	2.5569	2.5569		1.7405
H13	3.7476	1.1099	3.2396	3.2396	2.1499	2.1499	4.9576	4.1640	4.1640	2.5569	2.5569	1.7405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.290	C1	C3	H8	115.720
C1	C4	C6	122.290	C1	C4	H9	115.720
C2	C5	C3	122.664	C2	C5	H10	116.731
C2	C6	C4	122.664	C2	C6	H11	116.731
C3	C1	C4	115.799	C3	C1	O7	122.100
C3	C5	H10	120.605	C4	C1	O7	122.100
C4	C6	H11	120.605	C5	C2	C6	114.294
C5	C2	H12	109.676	C5	C2	H13	109.676
C5	C3	H8	121.990	C6	C2	H12	109.676
C6	C2	H13	109.676	C6	C4	H9	121.990
H12	C2	H13	103.271

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.347
2	C	-0.320
3	C	-0.129
4	C	-0.129
5	C	-0.018
6	C	-0.018
7	O	-0.323
8	H	0.084
9	H	0.084
10	H	0.086
11	H	0.086
12	H	0.126
13	H	0.126

<r²>	189.778
(<r²>)^1/2	13.776

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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