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	hartrees
Energy at 0K	-307.447685
Energy at 298.15K	-307.454381
HF Energy	-307.447685
Nuclear repulsion energy	270.063431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3076	0.04
2	A₁	3184	3046	7.19
3	A₁	3030	2899	7.57
4	A₁	1784	1707	396.32
5	A₁	1731	1656	3.45
6	A₁	1434	1372	6.76
7	A₁	1427	1365	21.14
8	A₁	1205	1153	7.66
9	A₁	973	931	5.65
10	A₁	894	855	10.27
11	A₁	779	745	3.62
12	A₁	511	488	2.76
13	A₂	1228	1175	0.00
14	A₂	1035	991	0.00
15	A₂	763	729	0.00
16	A₂	374	358	0.00
17	B₁	3049	2917	3.36
18	B₁	1052	1006	0.02
19	B₁	956	915	34.62
20	B₁	878	840	28.64
21	B₁	581	555	24.77
22	B₁	317	303	2.79
23	B₁	124	118	0.97
24	B₂	3214	3074	14.07
25	B₂	3184	3046	9.54
26	B₂	1697	1623	2.13
27	B₂	1438	1376	32.30
28	B₂	1400	1340	1.11
29	B₂	1287	1232	30.76
30	B₂	1157	1107	7.80
31	B₂	1008	964	5.96
32	B₂	581	556	1.09
33	B₂	459	439	13.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.113
C2	0.000	0.000	-1.814
C3	0.000	1.254	0.327
C4	0.000	-1.254	0.327
C5	0.000	1.251	-1.003
C6	0.000	-1.251	-1.003
O7	0.000	0.000	2.324
H8	0.000	2.172	0.899
H9	0.000	-2.172	0.899
H10	0.000	2.187	-1.551
H11	0.000	-2.187	-1.551
H12	0.867	0.000	-2.483
H13	-0.867	0.000	-2.483

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9272	1.4800	1.4800	2.4581	2.4581	1.2115	2.1829	2.1829	3.4462	3.4462	3.6986	3.6986
C2	2.9272		2.4815	2.4815	1.4912	1.4912	4.1388	3.4758	3.4758	2.2024	2.2024	1.0950	1.0950
C3	1.4800	2.4815		2.5082	1.3300	2.8364	2.3585	1.0819	3.4739	2.0965	3.9197	3.1967	3.1967
C4	1.4800	2.4815	2.5082		2.8364	1.3300	2.3585	3.4739	1.0819	3.9197	2.0965	3.1967	3.1967
C5	2.4581	1.4912	1.3300	2.8364		2.5024	3.5549	2.1133	3.9164	1.0840	3.4812	2.1230	2.1230
C6	2.4581	1.4912	2.8364	1.3300	2.5024		3.5549	3.9164	2.1133	3.4812	1.0840	2.1230	2.1230
O7	1.2115	4.1388	2.3585	2.3585	3.5549	3.5549		2.5984	2.5984	4.4495	4.4495	4.8847	4.8847
H8	2.1829	3.4758	1.0819	3.4739	2.1133	3.9164	2.5984		4.3448	2.4497	5.0002	4.1117	4.1117
H9	2.1829	3.4758	3.4739	1.0819	3.9164	2.1133	2.5984	4.3448		5.0002	2.4497	4.1117	4.1117
H10	3.4462	2.2024	2.0965	3.9197	1.0840	3.4812	4.4495	2.4497	5.0002		4.3732	2.5302	2.5302
H11	3.4462	2.2024	3.9197	2.0965	3.4812	1.0840	4.4495	5.0002	2.4497	4.3732		2.5302	2.5302
H12	3.6986	1.0950	3.1967	3.1967	2.1230	2.1230	4.8847	4.1117	4.1117	2.5302	2.5302		1.7349
H13	3.6986	1.0950	3.1967	3.1967	2.1230	2.1230	4.8847	4.1117	4.1117	2.5302	2.5302	1.7349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.950	C1	C3	H8	116.011
C1	C4	C6	121.950	C1	C4	H9	116.011
C2	C5	C3	123.087	C2	C5	H10	116.686
C2	C6	C4	123.087	C2	C6	H11	116.686
C3	C1	C4	115.851	C3	C1	O7	122.074
C3	C5	H10	120.227	C4	C1	O7	122.074
C4	C6	H11	120.227	C5	C2	C6	114.075
C5	C2	H12	109.392	C5	C2	H13	109.392
C5	C3	H8	122.040	C6	C2	H12	109.392
C6	C2	H13	109.392	C6	C4	H9	122.040
H12	C2	H13	104.784

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.970
2	C	0.005
3	C	-0.640
4	C	-0.640
5	C	-0.622
6	C	-0.622
7	O	-1.031
8	H	0.598
9	H	0.598
10	H	0.444
11	H	0.444
12	H	0.249
13	H	0.249

<r²>	186.232
(<r²>)^1/2	13.647

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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