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	hartrees
Energy at 0K	-307.390735
Energy at 298.15K	-307.397326
HF Energy	-307.390735
Nuclear repulsion energy	269.352466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	3079	0.80
2	A₁	3161	3043	12.60
3	A₁	3002	2890	11.54
4	A₁	1761	1696	305.73
5	A₁	1711	1647	4.70
6	A₁	1436	1383	22.76
7	A₁	1418	1365	4.47
8	A₁	1194	1150	8.15
9	A₁	964	928	6.11
10	A₁	894	861	10.43
11	A₁	778	749	1.51
12	A₁	506	487	3.12
13	A₂	1213	1167	0.00
14	A₂	1008	970	0.00
15	A₂	748	720	0.00
16	A₂	359	346	0.00
17	B₁	3014	2902	7.92
18	B₁	1023	985	0.20
19	B₁	946	910	30.59
20	B₁	861	829	39.79
21	B₁	573	552	29.07
22	B₁	310	298	3.04
23	B₁	125	120	0.68
24	B₂	3196	3077	22.43
25	B₂	3160	3042	16.93
26	B₂	1673	1611	3.08
27	B₂	1428	1375	34.48
28	B₂	1386	1335	1.42
29	B₂	1276	1228	26.67
30	B₂	1144	1101	10.71
31	B₂	1001	964	8.12
32	B₂	577	555	1.18
33	B₂	453	436	14.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.112
C2	0.000	0.000	-1.816
C3	0.000	1.252	0.330
C4	0.000	-1.252	0.330
C5	0.000	1.252	-1.008
C6	0.000	-1.252	-1.008
O7	0.000	0.000	2.332
H8	0.000	2.173	0.904
H9	0.000	-2.173	0.904
H10	0.000	2.193	-1.555
H11	0.000	-2.193	-1.555
H12	0.865	0.000	-2.497
H13	-0.865	0.000	-2.497

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9278	1.4761	1.4761	2.4626	2.4626	1.2199	2.1830	2.1830	3.4532	3.4532	3.7113	3.7113
C2	2.9278		2.4835	2.4835	1.4901	1.4901	4.1477	3.4813	3.4813	2.2085	2.2085	1.1014	1.1014
C3	1.4761	2.4835		2.5031	1.3377	2.8389	2.3615	1.0860	3.4725	2.1068	3.9266	3.2098	3.2098
C4	1.4761	2.4835	2.5031		2.8389	1.3377	2.3615	3.4725	1.0860	3.9266	2.1068	3.2098	3.2098
C5	2.4626	1.4901	1.3377	2.8389		2.5049	3.5673	2.1225	3.9232	1.0882	3.4887	2.1292	2.1292
C6	2.4626	1.4901	2.8389	1.3377	2.5049		3.5673	3.9232	2.1225	3.4887	1.0882	2.1292	2.1292
O7	1.2199	4.1477	2.3615	2.3615	3.5673	3.5673		2.6001	2.6001	4.4633	4.4633	4.9058	4.9058
H8	2.1830	3.4813	1.0860	3.4725	2.1225	3.9232	2.6001		4.3461	2.4596	5.0112	4.1277	4.1277
H9	2.1830	3.4813	3.4725	1.0860	3.9232	2.1225	2.6001	4.3461		5.0112	2.4596	4.1277	4.1277
H10	3.4532	2.2085	2.1068	3.9266	1.0882	3.4887	4.4633	2.4596	5.0112		4.3862	2.5387	2.5387
H11	3.4532	2.2085	3.9266	2.1068	3.4887	1.0882	4.4633	5.0112	2.4596	4.3862		2.5387	2.5387
H12	3.7113	1.1014	3.2098	3.2098	2.1292	2.1292	4.9058	4.1277	4.1277	2.5387	2.5387		1.7310
H13	3.7113	1.1014	3.2098	3.2098	2.1292	2.1292	4.9058	4.1277	4.1277	2.5387	2.5387	1.7310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.059	C1	C3	H8	116.025
C1	C4	C6	122.059	C1	C4	H9	116.025
C2	C5	C3	122.772	C2	C5	H10	117.009
C2	C6	C4	122.772	C2	C6	H11	117.009
C3	C1	C4	115.958	C3	C1	O7	122.021
C3	C5	H10	120.219	C4	C1	O7	122.021
C4	C6	H11	120.219	C5	C2	C6	114.381
C5	C2	H12	109.579	C5	C2	H13	109.579
C5	C3	H8	121.917	C6	C2	H12	109.579
C6	C2	H13	109.579	C6	C4	H9	121.917
H12	C2	H13	103.594

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

using model chemistry: B3PW91/6-311G*

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	0.289
2	C	-0.495
3	C	-0.260
4	C	-0.260
5	C	-0.159
6	C	-0.159
7	O	-0.341
8	H	0.219
9	H	0.219
10	H	0.218
11	H	0.218
12	H	0.256
13	H	0.256

<r²>	186.915
(<r²>)^1/2	13.672

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

using model chemistry: B3PW91/6-311G*

States and conformations

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