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	hartrees
Energy at 0K	-306.924635
Energy at 298.15K	-306.931297
HF Energy	-306.701095
Nuclear repulsion energy	266.837649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3235	0.04
2	A₁	3197	3197	7.98
3	A₁	3021	3021	11.08
4	A₁	1720	1720	72.38
5	A₁	1622	1622	103.78
6	A₁	1509	1509	17.64
7	A₁	1447	1447	0.06
8	A₁	1234	1234	7.44
9	A₁	988	988	5.35
10	A₁	894	894	8.47
11	A₁	784	784	0.74
12	A₁	516	516	2.91
13	A₂	1235	1235	0.00
14	A₂	1017	1017	0.00
15	A₂	765	765	0.00
16	A₂	368	368	0.00
17	B₁	3039	3039	10.59
18	B₁	1040	1040	2.48
19	B₁	982	982	12.09
20	B₁	838	838	57.49
21	B₁	588	588	22.33
22	B₁	310	310	3.23
23	B₁	128	128	1.11
24	B₂	3233	3233	23.65
25	B₂	3196	3196	17.13
26	B₂	1669	1669	5.61
27	B₂	1448	1448	26.90
28	B₂	1407	1407	2.91
29	B₂	1321	1321	28.66
30	B₂	1184	1184	11.49
31	B₂	1016	1016	8.25
32	B₂	597	597	1.16
33	B₂	450	450	14.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.107
C2	0.000	0.000	-1.839
C3	0.000	1.258	0.333
C4	0.000	-1.258	0.333
C5	0.000	1.262	-1.018
C6	0.000	-1.262	-1.018
O7	0.000	0.000	2.369
H8	0.000	2.177	0.910
H9	0.000	-2.177	0.910
H10	0.000	2.203	-1.564
H11	0.000	-2.203	-1.564
H12	0.871	0.000	-2.515
H13	-0.871	0.000	-2.515

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9463	1.4767	1.4767	2.4716	2.4716	1.2625	2.1855	2.1855	3.4617	3.4617	3.7251	3.7251
C2	2.9463		2.5100	2.5100	1.5057	1.5057	4.2087	3.5065	3.5065	2.2199	2.2199	1.1024	1.1024
C3	1.4767	2.5100		2.5152	1.3510	2.8590	2.3935	1.0851	3.4823	2.1189	3.9459	3.2326	3.2326
C4	1.4767	2.5100	2.5152		2.8590	1.3510	2.3935	3.4823	1.0851	3.9459	2.1189	3.2326	3.2326
C5	2.4716	1.5057	1.3510	2.8590		2.5242	3.6150	2.1339	3.9423	1.0873	3.5074	2.1429	2.1429
C6	2.4716	1.5057	2.8590	1.3510	2.5242		3.6150	3.9423	2.1339	3.5074	1.0873	2.1429	2.1429
O7	1.2625	4.2087	2.3935	2.3935	3.6150	3.6150		2.6207	2.6207	4.5078	4.5078	4.9613	4.9613
H8	2.1855	3.5065	1.0851	3.4823	2.1339	3.9423	2.6207		4.3532	2.4736	5.0295	4.1503	4.1503
H9	2.1855	3.5065	3.4823	1.0851	3.9423	2.1339	2.6207	4.3532		5.0295	2.4736	4.1503	4.1503
H10	3.4617	2.2199	2.1189	3.9459	1.0873	3.5074	4.5078	2.4736	5.0295		4.4053	2.5526	2.5526
H11	3.4617	2.2199	3.9459	2.1189	3.5074	1.0873	4.5078	5.0295	2.4736	4.4053		2.5526	2.5526
H12	3.7251	1.1024	3.2326	3.2326	2.1429	2.1429	4.9613	4.1503	4.1503	2.5526	2.5526		1.7426
H13	3.7251	1.1024	3.2326	3.2326	2.1429	2.1429	4.9613	4.1503	4.1503	2.5526	2.5526	1.7426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.804	C1	C3	H8	116.265
C1	C4	C6	121.804	C1	C4	H9	116.265
C2	C5	C3	122.861	C2	C5	H10	116.838
C2	C6	C4	122.861	C2	C6	H11	116.838
C3	C1	C4	116.774	C3	C1	O7	121.613
C3	C5	H10	120.301	C4	C1	O7	121.613
C4	C6	H11	120.301	C5	C2	C6	113.896
C5	C2	H12	109.522	C5	C2	H13	109.522
C5	C3	H8	121.931	C6	C2	H12	109.522
C6	C2	H13	109.522	C6	C4	H9	121.931
H12	C2	H13	104.431

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

using model chemistry: B2PLYP/6-31G

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	0.277
2	C	-0.382
3	C	-0.119
4	C	-0.119
5	C	-0.094
6	C	-0.094
7	O	-0.457
8	H	0.162
9	H	0.162
10	H	0.151
11	H	0.151
12	H	0.181
13	H	0.181

<r²>	190.392
(<r²>)^1/2	13.798

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

using model chemistry: B2PLYP/6-31G

States and conformations

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