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	hartrees
Energy at 0K	-307.344616
Energy at 298.15K	-307.351191
HF Energy	-307.344616
Nuclear repulsion energy	268.747778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3089	0.20
2	A₁	3180	3053	7.82
3	A₁	3011	2891	7.51
4	A₁	1753	1683	347.52
5	A₁	1707	1639	13.46
6	A₁	1423	1366	17.60
7	A₁	1413	1357	10.65
8	A₁	1192	1145	7.79
9	A₁	962	924	5.87
10	A₁	895	859	12.04
11	A₁	782	751	1.71
12	A₁	504	484	3.22
13	A₂	1196	1149	0.00
14	A₂	1009	969	0.00
15	A₂	748	718	0.00
16	A₂	360	345	0.00
17	B₁	3031	2910	3.06
18	B₁	1022	981	0.56
19	B₁	939	901	32.20
20	B₁	848	814	36.56
21	B₁	570	548	27.30
22	B₁	309	296	3.38
23	B₁	123	118	0.81
24	B₂	3216	3088	13.71
25	B₂	3180	3053	14.26
26	B₂	1673	1606	2.51
27	B₂	1429	1372	35.20
28	B₂	1381	1326	1.83
29	B₂	1279	1228	27.32
30	B₂	1142	1097	8.04
31	B₂	1001	961	6.73
32	B₂	577	554	1.33
33	B₂	452	434	14.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.110
C2	0.000	0.000	-1.819
C3	0.000	1.255	0.332
C4	0.000	-1.255	0.332
C5	0.000	1.255	-1.011
C6	0.000	-1.255	-1.011
O7	0.000	0.000	2.339
H8	0.000	2.176	0.907
H9	0.000	-2.176	0.907
H10	0.000	2.196	-1.558
H11	0.000	-2.196	-1.558
H12	0.868	0.000	-2.499
H13	-0.868	0.000	-2.499

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9293	1.4763	1.4763	2.4643	2.4643	1.2287	2.1858	2.1858	3.4555	3.4555	3.7119	3.7119
C2	2.9293		2.4904	2.4904	1.4923	1.4923	4.1580	3.4885	3.4885	2.2114	2.2114	1.1022	1.1022
C3	1.4763	2.4904		2.5093	1.3430	2.8460	2.3667	1.0865	3.4789	2.1114	3.9343	3.2159	3.2159
C4	1.4763	2.4904	2.5093		2.8460	1.3430	2.3667	3.4789	1.0865	3.9343	2.1114	3.2159	3.2159
C5	2.4643	1.4923	1.3430	2.8460		2.5090	3.5770	2.1282	3.9307	1.0888	3.4935	2.1309	2.1309
C6	2.4643	1.4923	2.8460	1.3430	2.5090		3.5770	3.9307	2.1282	3.4935	1.0888	2.1309	2.1309
O7	1.2287	4.1580	2.3667	2.3667	3.5770	3.5770		2.6050	2.6050	4.4729	4.4729	4.9150	4.9150
H8	2.1858	3.4885	1.0865	3.4789	2.1282	3.9307	2.6050		4.3528	2.4653	5.0194	4.1342	4.1342
H9	2.1858	3.4885	3.4789	1.0865	3.9307	2.1282	2.6050	4.3528		5.0194	2.4653	4.1342	4.1342
H10	3.4555	2.2114	2.1114	3.9343	1.0888	3.4935	4.4729	2.4653	5.0194		4.3918	2.5417	2.5417
H11	3.4555	2.2114	3.9343	2.1114	3.4935	1.0888	4.4729	5.0194	2.4653	4.3918		2.5417	2.5417
H12	3.7119	1.1022	3.2159	3.2159	2.1309	2.1309	4.9150	4.1342	4.1342	2.5417	2.5417		1.7352
H13	3.7119	1.1022	3.2159	3.2159	2.1309	2.1309	4.9150	4.1342	4.1342	2.5417	2.5417	1.7352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.798	C1	C3	H8	116.230
C1	C4	C6	121.798	C1	C4	H9	116.230
C2	C5	C3	122.797	C2	C5	H10	117.050
C2	C6	C4	122.797	C2	C6	H11	117.050
C3	C1	C4	116.392	C3	C1	O7	121.804
C3	C5	H10	120.153	C4	C1	O7	121.804
C4	C6	H11	120.153	C5	C2	C6	114.418
C5	C2	H12	109.514	C5	C2	H13	109.514
C5	C3	H8	121.973	C6	C2	H12	109.514
C6	C2	H13	109.514	C6	C4	H9	121.973
H12	C2	H13	103.838

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

using model chemistry: B3PW91/6-31+G**

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	-0.265
2	C	-0.658
3	C	0.182
4	C	0.182
5	C	-0.011
6	C	-0.011
7	O	-0.473
8	H	0.166
9	H	0.166
10	H	0.164
11	H	0.164
12	H	0.196
13	H	0.196

<r²>	187.914
(<r²>)^1/2	13.708

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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