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	hartrees
Energy at 0K	-307.027317
Energy at 298.15K	-307.034068
HF Energy	-307.027317
Nuclear repulsion energy	268.363606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3110	0.02
2	A₁	3210	3071	6.20
3	A₁	3020	2889	8.44
4	A₁	1759	1683	132.27
5	A₁	1688	1614	109.98
6	A₁	1477	1413	27.64
7	A₁	1447	1385	0.18
8	A₁	1229	1176	7.75
9	A₁	990	947	5.85
10	A₁	912	872	11.77
11	A₁	801	766	0.27
12	A₁	520	498	3.65
13	A₂	1229	1176	0.00
14	A₂	1045	999	0.00
15	A₂	776	742	0.00
16	A₂	375	359	0.00
17	B₁	3042	2910	6.42
18	B₁	1062	1016	0.00
19	B₁	975	933	22.76
20	B₁	868	830	52.72
21	B₁	595	569	30.81
22	B₁	328	314	4.15
23	B₁	136	130	0.88
24	B₂	3248	3107	19.04
25	B₂	3209	3070	15.69
26	B₂	1702	1628	6.40
27	B₂	1455	1392	34.52
28	B₂	1411	1350	1.40
29	B₂	1324	1267	26.02
30	B₂	1180	1129	8.67
31	B₂	1030	985	9.51
32	B₂	601	575	1.05
33	B₂	456	436	15.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.103
C2	0.000	0.000	-1.825
C3	0.000	1.250	0.331
C4	0.000	-1.250	0.331
C5	0.000	1.254	-1.013
C6	0.000	-1.254	-1.013
O7	0.000	0.000	2.353
H8	0.000	2.168	0.909
H9	0.000	-2.168	0.909
H10	0.000	2.194	-1.560
H11	0.000	-2.194	-1.560
H12	0.869	0.000	-2.505
H13	-0.869	0.000	-2.505

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9274	1.4690	1.4690	2.4597	2.4597	1.2505	2.1769	2.1769	3.4501	3.4501	3.7105	3.7105
C2	2.9274		2.4919	2.4919	1.4938	1.4938	4.1779	3.4888	3.4888	2.2100	2.2100	1.1033	1.1033
C3	1.4690	2.4919		2.5000	1.3443	2.8422	2.3773	1.0847	3.4666	2.1135	3.9290	3.2185	3.2185
C4	1.4690	2.4919	2.5000		2.8422	1.3443	2.3773	3.4666	1.0847	3.9290	2.1135	3.2185	3.2185
C5	2.4597	1.4938	1.3443	2.8422		2.5084	3.5925	2.1280	3.9251	1.0873	3.4914	2.1336	2.1336
C6	2.4597	1.4938	2.8422	1.3443	2.5084		3.5925	3.9251	2.1280	3.4914	1.0873	2.1336	2.1336
O7	1.2505	4.1779	2.3773	2.3773	3.5925	3.5925		2.6054	2.6054	4.4862	4.4862	4.9349	4.9349
H8	2.1769	3.4888	1.0847	3.4666	2.1280	3.9251	2.6054		4.3364	2.4686	5.0122	4.1359	4.1359
H9	2.1769	3.4888	3.4666	1.0847	3.9251	2.1280	2.6054	4.3364		5.0122	2.4686	4.1359	4.1359
H10	3.4501	2.2100	2.1135	3.9290	1.0873	3.4914	4.4862	2.4686	5.0122		4.3882	2.5419	2.5419
H11	3.4501	2.2100	3.9290	2.1135	3.4914	1.0873	4.4862	5.0122	2.4686	4.3882		2.5419	2.5419
H12	3.7105	1.1033	3.2185	3.2185	2.1336	2.1336	4.9349	4.1359	4.1359	2.5419	2.5419		1.7377
H13	3.7105	1.1033	3.2185	3.2185	2.1336	2.1336	4.9349	4.1359	4.1359	2.5419	2.5419	1.7377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.868	C1	C3	H8	116.145
C1	C4	C6	121.868	C1	C4	H9	116.145
C2	C5	C3	122.722	C2	C5	H10	116.914
C2	C6	C4	122.722	C2	C6	H11	116.914
C3	C1	C4	116.625	C3	C1	O7	121.688
C3	C5	H10	120.364	C4	C1	O7	121.688
C4	C6	H11	120.364	C5	C2	C6	114.195
C5	C2	H12	109.560	C5	C2	H13	109.560
C5	C3	H8	121.987	C6	C2	H12	109.560
C6	C2	H13	109.560	C6	C4	H9	121.987
H12	C2	H13	103.904

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

using model chemistry: HSEh1PBE/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	0.267
2	C	-0.441
3	C	-0.134
4	C	-0.134
5	C	-0.123
6	C	-0.123
7	O	-0.465
8	H	0.187
9	H	0.187
10	H	0.178
11	H	0.178
12	H	0.212
13	H	0.212

<r²>	188.081
(<r²>)^1/2	13.714

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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