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	hartrees
Energy at 0K	-305.673138
Energy at 298.15K	-305.679910
HF Energy	-305.673138
Nuclear repulsion energy	268.475697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3098	0.13
2	A₁	3202	3056	3.61
3	A₁	3034	2896	3.32
4	A₁	1757	1678	139.49
5	A₁	1708	1631	41.13
6	A₁	1484	1417	24.61
7	A₁	1450	1384	2.73
8	A₁	1245	1188	6.81
9	A₁	984	939	5.24
10	A₁	888	848	9.80
11	A₁	776	741	0.96
12	A₁	522	498	2.80
13	A₂	1270	1212	0.00
14	A₂	1070	1021	0.00
15	A₂	781	746	0.00
16	A₂	378	361	0.00
17	B₁	3054	2915	2.96
18	B₁	1082	1032	4.15
19	B₁	973	929	37.74
20	B₁	905	864	36.45
21	B₁	602	574	45.28
22	B₁	337	321	2.84
23	B₁	136	130	0.25
24	B₂	3243	3096	12.16
25	B₂	3200	3055	11.22
26	B₂	1695	1618	5.64
27	B₂	1437	1371	18.04
28	B₂	1396	1333	5.70
29	B₂	1300	1241	29.21
30	B₂	1175	1121	19.67
31	B₂	1009	963	13.32
32	B₂	594	567	1.80
33	B₂	446	426	12.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.116
C2	0.000	0.000	-1.831
C3	0.000	1.245	0.325
C4	0.000	-1.245	0.325
C5	0.000	1.254	-1.012
C6	0.000	-1.254	-1.012
O7	0.000	0.000	2.357
H8	0.000	2.165	0.896
H9	0.000	-2.165	0.896
H10	0.000	2.193	-1.558
H11	0.000	-2.193	-1.558
H12	0.876	0.000	-2.499
H13	-0.876	0.000	-2.499

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9464	1.4753	1.4753	2.4699	2.4699	1.2410	2.1761	2.1761	3.4578	3.4578	3.7195	3.7195
C2	2.9464		2.4891	2.4891	1.4976	1.4976	4.1874	3.4819	3.4819	2.2101	2.2101	1.1022	1.1022
C3	1.4753	2.4891		2.4904	1.3367	2.8342	2.3833	1.0830	3.4578	2.1075	3.9198	3.2081	3.2081
C4	1.4753	2.4891	2.4904		2.8342	1.3367	2.3833	3.4578	1.0830	3.9198	2.1075	3.2081	3.2081
C5	2.4699	1.4976	1.3367	2.8342		2.5082	3.5946	2.1146	3.9156	1.0860	3.4901	2.1335	2.1335
C6	2.4699	1.4976	2.8342	1.3367	2.5082		3.5946	3.9156	2.1146	3.4901	1.0860	2.1335	2.1335
O7	1.2410	4.1874	2.3833	2.3833	3.5946	3.5946		2.6116	2.6116	4.4869	4.4869	4.9343	4.9343
H8	2.1761	3.4819	1.0830	3.4578	2.1146	3.9156	2.6116		4.3301	2.4541	5.0015	4.1212	4.1212
H9	2.1761	3.4819	3.4578	1.0830	3.9156	2.1146	2.6116	4.3301		5.0015	2.4541	4.1212	4.1212
H10	3.4578	2.2101	2.1075	3.9198	1.0860	3.4901	4.4869	2.4541	5.0015		4.3863	2.5425	2.5425
H11	3.4578	2.2101	3.9198	2.1075	3.4901	1.0860	4.4869	5.0015	2.4541	4.3863		2.5425	2.5425
H12	3.7195	1.1022	3.2081	3.2081	2.1335	2.1335	4.9343	4.1212	4.1212	2.5425	2.5425		1.7527
H13	3.7195	1.1022	3.2081	3.2081	2.1335	2.1335	4.9343	4.1212	4.1212	2.5425	2.5425	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.812	C1	C3	H8	115.709
C1	C4	C6	122.812	C1	C4	H9	115.709
C2	C5	C3	122.753	C2	C5	H10	116.710
C2	C6	C4	122.753	C2	C6	H11	116.710
C3	C1	C4	115.139	C3	C1	O7	122.430
C3	C5	H10	120.537	C4	C1	O7	122.430
C4	C6	H11	120.537	C5	C2	C6	113.732
C5	C2	H12	109.360	C5	C2	H13	109.360
C5	C3	H8	121.479	C6	C2	H12	109.360
C6	C2	H13	109.360	C6	C4	H9	121.479
H12	C2	H13	105.330

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

using model chemistry: mPW1PW91/3-21G

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	0.376
2	C	-0.555
3	C	-0.236
4	C	-0.236
5	C	-0.172
6	C	-0.172
7	O	-0.501
8	H	0.244
9	H	0.244
10	H	0.237
11	H	0.237
12	H	0.267
13	H	0.267

<r²>	187.948
(<r²>)^1/2	13.709

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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