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	hartrees
Energy at 0K	-307.083878
Energy at 298.15K	-307.090506
HF Energy	-307.083878
Nuclear repulsion energy	269.174416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3087	0.39
2	A₁	3201	3050	7.49
3	A₁	3029	2887	8.65
4	A₁	1803	1718	290.40
5	A₁	1740	1658	0.43
6	A₁	1454	1386	18.24
7	A₁	1431	1363	3.98
8	A₁	1203	1146	5.83
9	A₁	970	924	5.33
10	A₁	906	863	10.12
11	A₁	789	752	1.05
12	A₁	506	482	2.92
13	A₂	1214	1157	0.00
14	A₂	1016	968	0.00
15	A₂	754	718	0.00
16	A₂	361	344	0.00
17	B₁	3050	2907	5.80
18	B₁	1033	985	0.09
19	B₁	956	912	22.91
20	B₁	862	821	40.76
21	B₁	577	550	22.17
22	B₁	316	301	3.63
23	B₁	130	124	0.78
24	B₂	3237	3085	14.83
25	B₂	3200	3050	14.93
26	B₂	1703	1623	3.26
27	B₂	1447	1379	36.47
28	B₂	1402	1336	2.67
29	B₂	1291	1230	26.39
30	B₂	1151	1097	8.48
31	B₂	1014	966	6.46
32	B₂	579	552	0.73
33	B₂	454	432	15.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.111
C2	0.000	0.000	-1.817
C3	0.000	1.252	0.331
C4	0.000	-1.252	0.331
C5	0.000	1.253	-1.009
C6	0.000	-1.253	-1.009
O7	0.000	0.000	2.334
H8	0.000	2.173	0.907
H9	0.000	-2.173	0.907
H10	0.000	2.193	-1.558
H11	0.000	-2.193	-1.558
H12	0.868	0.000	-2.497
H13	-0.868	0.000	-2.497

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9273	1.4755	1.4755	2.4620	2.4620	1.2231	2.1829	2.1829	3.4539	3.4539	3.7106	3.7106
C2	2.9273		2.4859	2.4859	1.4908	1.4908	4.1504	3.4849	3.4849	2.2085	2.2085	1.1026	1.1026
C3	1.4755	2.4859		2.5050	1.3394	2.8410	2.3624	1.0866	3.4741	2.1096	3.9292	3.2121	3.2121
C4	1.4755	2.4859	2.5050		2.8410	1.3394	2.3624	3.4741	1.0866	3.9292	2.1096	3.2121	3.2121
C5	2.4620	1.4908	1.3394	2.8410		2.5058	3.5695	2.1257	3.9257	1.0888	3.4896	2.1302	2.1302
C6	2.4620	1.4908	2.8410	1.3394	2.5058		3.5695	3.9257	2.1257	3.4896	1.0888	2.1302	2.1302
O7	1.2231	4.1504	2.3624	2.3624	3.5695	3.5695		2.5996	2.5996	4.4668	4.4668	4.9081	4.9081
H8	2.1829	3.4849	1.0866	3.4741	2.1257	3.9257	2.5996		4.3468	2.4650	5.0144	4.1312	4.1312
H9	2.1829	3.4849	3.4741	1.0866	3.9257	2.1257	2.5996	4.3468		5.0144	2.4650	4.1312	4.1312
H10	3.4539	2.2085	2.1096	3.9292	1.0888	3.4896	4.4668	2.4650	5.0144		4.3865	2.5389	2.5389
H11	3.4539	2.2085	3.9292	2.1096	3.4896	1.0888	4.4668	5.0144	2.4650	4.3865		2.5389	2.5389
H12	3.7106	1.1026	3.2121	3.2121	2.1302	2.1302	4.9081	4.1312	4.1312	2.5389	2.5389		1.7354
H13	3.7106	1.1026	3.2121	3.2121	2.1302	2.1302	4.9081	4.1312	4.1312	2.5389	2.5389	1.7354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.929	C1	C3	H8	116.032
C1	C4	C6	121.929	C1	C4	H9	116.032
C2	C5	C3	122.799	C2	C5	H10	116.911
C2	C6	C4	122.799	C2	C6	H11	116.911
C3	C1	C4	116.177	C3	C1	O7	121.911
C3	C5	H10	120.290	C4	C1	O7	121.911
C4	C6	H11	120.290	C5	C2	C6	114.366
C5	C2	H12	109.537	C5	C2	H13	109.537
C5	C3	H8	122.039	C6	C2	H12	109.537
C6	C2	H13	109.537	C6	C4	H9	122.039
H12	C2	H13	103.799

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

using model chemistry: PBE1PBE/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	0.419
2	C	-0.426
3	C	-0.191
4	C	-0.191
5	C	-0.142
6	C	-0.142
7	O	-0.497
8	H	0.188
9	H	0.188
10	H	0.184
11	H	0.184
12	H	0.213
13	H	0.213

<r²>	186.742
(<r²>)^1/2	13.665

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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