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	hartrees
Energy at 0K	-307.426643
Energy at 298.15K	-307.433201
HF Energy	-307.426643
Nuclear repulsion energy	269.661593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3086	0.13
2	A₁	3164	3051	6.58
3	A₁	3002	2895	7.32
4	A₁	1747	1684	328.71
5	A₁	1706	1645	11.19
6	A₁	1421	1370	9.23
7	A₁	1415	1365	20.76
8	A₁	1196	1153	7.76
9	A₁	965	931	6.27
10	A₁	893	861	11.11
11	A₁	778	750	2.12
12	A₁	507	489	3.20
13	A₂	1201	1158	0.00
14	A₂	1000	964	0.00
15	A₂	746	719	0.00
16	A₂	357	344	0.00
17	B₁	3017	2909	3.63
18	B₁	1008	972	3.58
19	B₁	940	906	23.05
20	B₁	830	801	40.03
21	B₁	570	549	23.93
22	B₁	288	278	3.48
23	B₁	116	111	0.91
24	B₂	3199	3085	12.06
25	B₂	3163	3050	12.35
26	B₂	1669	1610	2.39
27	B₂	1423	1372	32.88
28	B₂	1380	1331	1.06
29	B₂	1276	1231	29.41
30	B₂	1144	1104	10.02
31	B₂	1001	965	7.02
32	B₂	578	557	1.32
33	B₂	458	441	13.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.109
C2	0.000	0.000	-1.812
C3	0.000	1.251	0.329
C4	0.000	-1.251	0.329
C5	0.000	1.251	-1.007
C6	0.000	-1.251	-1.007
O7	0.000	0.000	2.330
H8	0.000	2.171	0.903
H9	0.000	-2.171	0.903
H10	0.000	2.190	-1.554
H11	0.000	-2.190	-1.554
H12	0.866	0.000	-2.491
H13	-0.866	0.000	-2.491

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9211	1.4741	1.4741	2.4577	2.4577	1.2211	2.1812	2.1812	3.4473	3.4473	3.7026	3.7026
C2	2.9211		2.4800	2.4800	1.4880	1.4880	4.1422	3.4764	3.4764	2.2052	2.2052	1.1001	1.1001
C3	1.4741	2.4800		2.5020	1.3357	2.8362	2.3598	1.0845	3.4701	2.1037	3.9223	3.2044	3.2044
C4	1.4741	2.4800	2.5020		2.8362	1.3357	2.3598	3.4701	1.0845	3.9223	2.1037	3.2044	3.2044
C5	2.4577	1.4880	1.3357	2.8362		2.5020	3.5634	2.1195	3.9189	1.0866	3.4842	2.1256	2.1256
C6	2.4577	1.4880	2.8362	1.3357	2.5020		3.5634	3.9189	2.1195	3.4842	1.0866	2.1256	2.1256
O7	1.2211	4.1422	2.3598	2.3598	3.5634	3.5634		2.5985	2.5985	4.4583	4.4583	4.8982	4.8982
H8	2.1812	3.4764	1.0845	3.4701	2.1195	3.9189	2.5985		4.3428	2.4561	5.0054	4.1209	4.1209
H9	2.1812	3.4764	3.4701	1.0845	3.9189	2.1195	2.5985	4.3428		5.0054	2.4561	4.1209	4.1209
H10	3.4473	2.2052	2.1037	3.9223	1.0866	3.4842	4.4583	2.4561	5.0054		4.3800	2.5347	2.5347
H11	3.4473	2.2052	3.9223	2.1037	3.4842	1.0866	4.4583	5.0054	2.4561	4.3800		2.5347	2.5347
H12	3.7026	1.1001	3.2044	3.2044	2.1256	2.1256	4.8982	4.1209	4.1209	2.5347	2.5347		1.7313
H13	3.7026	1.1001	3.2044	3.2044	2.1256	2.1256	4.8982	4.1209	4.1209	2.5347	2.5347	1.7313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.937	C1	C3	H8	116.134
C1	C4	C6	121.937	C1	C4	H9	116.134
C2	C5	C3	122.782	C2	C5	H10	117.002
C2	C6	C4	122.782	C2	C6	H11	117.002
C3	C1	C4	116.127	C3	C1	O7	121.936
C3	C5	H10	120.216	C4	C1	O7	121.936
C4	C6	H11	120.216	C5	C2	C6	114.436
C5	C2	H12	109.519	C5	C2	H13	109.519
C5	C3	H8	121.929	C6	C2	H12	109.519
C6	C2	H13	109.519	C6	C4	H9	121.929
H12	C2	H13	103.791

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

using model chemistry: B3PW91/TZVP

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	0.226
2	C	-0.169
3	C	-0.201
4	C	-0.201
5	C	-0.106
6	C	-0.106
7	O	-0.294
8	H	0.134
9	H	0.134
10	H	0.143
11	H	0.143
12	H	0.148
13	H	0.148

<r²>	186.725
(<r²>)^1/2	13.665

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

using model chemistry: B3PW91/TZVP

States and conformations

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