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	hartrees
Energy at 0K	-307.104557
Energy at 298.15K	-307.111154
HF Energy	-307.104557
Nuclear repulsion energy	269.098359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3088	0.11
2	A₁	3195	3052	6.43
3	A₁	3027	2892	5.88
4	A₁	1776	1697	365.56
5	A₁	1723	1646	6.39
6	A₁	1424	1361	13.39
7	A₁	1416	1353	16.45
8	A₁	1194	1140	7.59
9	A₁	967	923	5.59
10	A₁	903	862	12.57
11	A₁	789	753	1.59
12	A₁	506	483	3.20
13	A₂	1200	1146	0.00
14	A₂	1014	969	0.00
15	A₂	751	718	0.00
16	A₂	361	345	0.00
17	B₁	3049	2913	2.25
18	B₁	1027	981	0.65
19	B₁	941	899	34.30
20	B₁	851	813	36.98
21	B₁	572	546	27.95
22	B₁	309	296	3.36
23	B₁	123	118	0.80
24	B₂	3231	3086	11.16
25	B₂	3195	3052	12.49
26	B₂	1689	1613	2.62
27	B₂	1440	1375	37.44
28	B₂	1388	1326	2.38
29	B₂	1284	1227	25.82
30	B₂	1144	1093	7.36
31	B₂	1007	962	6.79
32	B₂	579	553	1.17
33	B₂	454	434	14.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.109
C2	0.000	0.000	-1.817
C3	0.000	1.253	0.332
C4	0.000	-1.253	0.332
C5	0.000	1.253	-1.010
C6	0.000	-1.253	-1.010
O7	0.000	0.000	2.334
H8	0.000	2.175	0.907
H9	0.000	-2.175	0.907
H10	0.000	2.194	-1.557
H11	0.000	-2.194	-1.557
H12	0.868	0.000	-2.496
H13	-0.868	0.000	-2.496

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9251	1.4747	1.4747	2.4611	2.4611	1.2259	2.1841	2.1841	3.4521	3.4521	3.7073	3.7073
C2	2.9251		2.4871	2.4871	1.4900	1.4900	4.1510	3.4855	3.4855	2.2093	2.2093	1.1018	1.1018
C3	1.4747	2.4871		2.5069	1.3414	2.8426	2.3627	1.0864	3.4762	2.1096	3.9307	3.2121	3.2121
C4	1.4747	2.4871	2.5069		2.8426	1.3414	2.3627	3.4762	1.0864	3.9307	2.1096	3.2121	3.2121
C5	2.4611	1.4900	1.3414	2.8426		2.5055	3.5712	2.1273	3.9272	1.0886	3.4898	2.1284	2.1284
C6	2.4611	1.4900	2.8426	1.3414	2.5055		3.5712	3.9272	2.1273	3.4898	1.0886	2.1284	2.1284
O7	1.2259	4.1510	2.3627	2.3627	3.5712	3.5712		2.6012	2.6012	4.4671	4.4671	4.9075	4.9075
H8	2.1841	3.4855	1.0864	3.4762	2.1273	3.9272	2.6012		4.3495	2.4641	5.0156	4.1307	4.1307
H9	2.1841	3.4855	3.4762	1.0864	3.9272	2.1273	2.6012	4.3495		5.0156	2.4641	4.1307	4.1307
H10	3.4521	2.2093	2.1096	3.9307	1.0886	3.4898	4.4671	2.4641	5.0156		4.3879	2.5393	2.5393
H11	3.4521	2.2093	3.9307	2.1096	3.4898	1.0886	4.4671	5.0156	2.4641	4.3879		2.5393	2.5393
H12	3.7073	1.1018	3.2121	3.2121	2.1284	2.1284	4.9075	4.1307	4.1307	2.5393	2.5393		1.7352
H13	3.7073	1.1018	3.2121	3.2121	2.1284	2.1284	4.9075	4.1307	4.1307	2.5393	2.5393	1.7352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.763	C1	C3	H8	116.209
C1	C4	C6	121.763	C1	C4	H9	116.209
C2	C5	C3	122.811	C2	C5	H10	117.059
C2	C6	C4	122.811	C2	C6	H11	117.059
C3	C1	C4	116.413	C3	C1	O7	121.794
C3	C5	H10	120.129	C4	C1	O7	121.794
C4	C6	H11	120.129	C5	C2	C6	114.440
C5	C2	H12	109.497	C5	C2	H13	109.497
C5	C3	H8	122.028	C6	C2	H12	109.497
C6	C2	H13	109.497	C6	C4	H9	122.028
H12	C2	H13	103.886

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

using model chemistry: PBE1PBE/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	-0.242
2	C	-0.699
3	C	0.152
4	C	0.152
5	C	0.003
6	C	0.003
7	O	-0.474
8	H	0.175
9	H	0.175
10	H	0.172
11	H	0.172
12	H	0.204
13	H	0.204

<r²>	187.539
(<r²>)^1/2	13.694

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

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

States and conformations

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