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	hartrees
Energy at 0K	-307.173510
Energy at 298.15K	-307.180106
HF Energy	-306.838945
Nuclear repulsion energy	267.750556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3216	0.05
2	A₁	3182	3182	7.29
3	A₁	3016	3016	9.51
4	A₁	1710	1710	199.19
5	A₁	1665	1665	107.35
6	A₁	1422	1422	19.31
7	A₁	1406	1406	3.13
8	A₁	1185	1185	7.05
9	A₁	960	960	4.95
10	A₁	891	891	10.32
11	A₁	778	778	1.97
12	A₁	501	501	2.80
13	A₂	1196	1196	0.00
14	A₂	997	997	0.00
15	A₂	745	745	0.00
16	A₂	362	362	0.00
17	B₁	3037	3037	4.36
18	B₁	1009	1009	0.27
19	B₁	942	942	30.49
20	B₁	851	851	28.48
21	B₁	571	571	23.66
22	B₁	309	309	2.31
23	B₁	122	122	1.13
24	B₂	3215	3215	13.73
25	B₂	3181	3181	12.17
26	B₂	1652	1652	3.41
27	B₂	1425	1425	35.43
28	B₂	1376	1376	1.52
29	B₂	1276	1276	23.96
30	B₂	1135	1135	5.83
31	B₂	998	998	5.54
32	B₂	575	575	1.19
33	B₂	449	449	13.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.113
C2	0.000	0.000	-1.828
C3	0.000	1.259	0.334
C4	0.000	-1.259	0.334
C5	0.000	1.258	-1.015
C6	0.000	-1.258	-1.015
O7	0.000	0.000	2.348
H8	0.000	2.185	0.910
H9	0.000	-2.185	0.910
H10	0.000	2.204	-1.562
H11	0.000	-2.204	-1.562
H12	0.872	0.000	-2.507
H13	-0.872	0.000	-2.507

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9411	1.4801	1.4801	2.4725	2.4725	1.2345	2.1943	2.1943	3.4664	3.4664	3.7236	3.7236
C2	2.9411		2.5020	2.5020	1.4976	1.4976	4.1755	3.5031	3.5031	2.2199	2.2199	1.1050	1.1050
C3	1.4801	2.5020		2.5175	1.3497	2.8558	2.3743	1.0907	3.4915	2.1193	3.9482	3.2276	3.2276
C4	1.4801	2.5020	2.5175		2.8558	1.3497	2.3743	3.4915	1.0907	3.9482	2.1193	3.2276	3.2276
C5	2.4725	1.4976	1.3497	2.8558		2.5160	3.5905	2.1371	3.9449	1.0928	3.5050	2.1372	2.1372
C6	2.4725	1.4976	2.8558	1.3497	2.5160		3.5905	3.9449	2.1371	3.5050	1.0928	2.1372	2.1372
O7	1.2345	4.1755	2.3743	2.3743	3.5905	3.5905		2.6153	2.6153	4.4884	4.4884	4.9322	4.9322
H8	2.1943	3.5031	1.0907	3.4915	2.1371	3.9449	2.6153		4.3699	2.4727	5.0376	4.1487	4.1487
H9	2.1943	3.5031	3.4915	1.0907	3.9449	2.1371	2.6153	4.3699		5.0376	2.4727	4.1487	4.1487
H10	3.4664	2.2199	2.1193	3.9482	1.0928	3.5050	4.4884	2.4727	5.0376		4.4080	2.5515	2.5515
H11	3.4664	2.2199	3.9482	2.1193	3.5050	1.0928	4.4884	5.0376	2.4727	4.4080		2.5515	2.5515
H12	3.7236	1.1050	3.2276	3.2276	2.1372	2.1372	4.9322	4.1487	4.1487	2.5515	2.5515		1.7436
H13	3.7236	1.1050	3.2276	3.2276	2.1372	2.1372	4.9322	4.1487	4.1487	2.5515	2.5515	1.7436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.714	C1	C3	H8	116.384
C1	C4	C6	121.714	C1	C4	H9	116.384
C2	C5	C3	122.890	C2	C5	H10	117.101
C2	C6	C4	122.890	C2	C6	H11	117.101
C3	C1	C4	116.512	C3	C1	O7	121.744
C3	C5	H10	120.009	C4	C1	O7	121.744
C4	C6	H11	120.009	C5	C2	C6	114.281
C5	C2	H12	109.475	C5	C2	H13	109.475
C5	C3	H8	121.902	C6	C2	H12	109.475
C6	C2	H13	109.475	C6	C4	H9	121.902
H12	C2	H13	104.175

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

using model chemistry: B2PLYP/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	0.026
2	C	0.400
3	C	0.856
4	C	0.856
5	C	0.527
6	C	0.527
7	O	-0.629
8	H	-0.622
9	H	-0.622
10	H	-0.591
11	H	-0.591
12	H	-0.069
13	H	-0.069

<r²>	189.624
(<r²>)^1/2	13.770

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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