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	hartrees
Energy at 0K	-307.060786
Energy at 298.15K	-307.067198
HF Energy	-307.060786
Nuclear repulsion energy	267.147910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3086	0.77
2	A₁	3099	3048	10.36
3	A₁	2929	2881	10.40
4	A₁	1698	1670	214.83
5	A₁	1660	1632	11.19
6	A₁	1403	1380	20.52
7	A₁	1384	1361	1.88
8	A₁	1165	1146	5.18
9	A₁	938	922	5.84
10	A₁	877	863	10.09
11	A₁	762	749	0.76
12	A₁	492	484	2.77
13	A₂	1164	1145	0.00
14	A₂	970	954	0.00
15	A₂	724	712	0.00
16	A₂	346	340	0.00
17	B₁	2943	2894	6.24
18	B₁	986	970	0.00
19	B₁	920	905	17.89
20	B₁	830	817	32.73
21	B₁	556	547	21.83
22	B₁	304	299	3.43
23	B₁	128	126	0.50
24	B₂	3137	3085	20.92
25	B₂	3098	3047	18.57
26	B₂	1624	1597	3.10
27	B₂	1387	1364	30.69
28	B₂	1346	1324	1.24
29	B₂	1243	1222	23.51
30	B₂	1111	1092	9.33
31	B₂	981	965	6.71
32	B₂	561	551	1.28
33	B₂	437	430	13.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.118
C2	0.000	0.000	-1.829
C3	0.000	1.258	0.333
C4	0.000	-1.258	0.333
C5	0.000	1.260	-1.019
C6	0.000	-1.260	-1.019
O7	0.000	0.000	2.357
H8	0.000	2.186	0.914
H9	0.000	-2.186	0.914
H10	0.000	2.208	-1.573
H11	0.000	-2.208	-1.573
H12	0.872	0.000	-2.519
H13	-0.872	0.000	-2.519

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9469	1.4825	1.4825	2.4810	2.4810	1.2395	2.1951	2.1951	3.4808	3.4808	3.7402	3.7402
C2	2.9469		2.5010	2.5010	1.4982	1.4982	4.1864	3.5073	3.5073	2.2223	2.2223	1.1121	1.1121
C3	1.4825	2.5010		2.5151	1.3520	2.8580	2.3833	1.0951	3.4919	2.1298	3.9548	3.2367	3.2367
C4	1.4825	2.5010	2.5151		2.8580	1.3520	2.3833	3.4919	1.0951	3.9548	2.1298	3.2367	3.2367
C5	2.4810	1.4982	1.3520	2.8580		2.5209	3.6041	2.1431	3.9513	1.0974	3.5121	2.1446	2.1446
C6	2.4810	1.4982	2.8580	1.3520	2.5209		3.6041	3.9513	2.1431	3.5121	1.0974	2.1446	2.1446
O7	1.2395	4.1864	2.3833	2.3833	3.6041	3.6041		2.6192	2.6192	4.5082	4.5082	4.9539	4.9539
H8	2.1951	3.5073	1.0951	3.4919	2.1431	3.9513	2.6192		4.3713	2.4875	5.0485	4.1623	4.1623
H9	2.1951	3.5073	3.4919	1.0951	3.9513	2.1431	2.6192	4.3713		5.0485	2.4875	4.1623	4.1623
H10	3.4808	2.2223	2.1298	3.9548	1.0974	3.5121	4.5082	2.4875	5.0485		4.4152	2.5551	2.5551
H11	3.4808	2.2223	3.9548	2.1298	3.5121	1.0974	4.5082	5.0485	2.4875	4.4152		2.5551	2.5551
H12	3.7402	1.1121	3.2367	3.2367	2.1446	2.1446	4.9539	4.1623	4.1623	2.5551	2.5551		1.7439
H13	3.7402	1.1121	3.2367	3.2367	2.1446	2.1446	4.9539	4.1623	4.1623	2.5551	2.5551	1.7439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.100	C1	C3	H8	115.970
C1	C4	C6	122.100	C1	C4	H9	115.970
C2	C5	C3	122.599	C2	C5	H10	116.941
C2	C6	C4	122.599	C2	C6	H11	116.941
C3	C1	C4	116.049	C3	C1	O7	121.975
C3	C5	H10	120.460	C4	C1	O7	121.975
C4	C6	H11	120.460	C5	C2	C6	114.554
C5	C2	H12	109.604	C5	C2	H13	109.604
C5	C3	H8	121.930	C6	C2	H12	109.604
C6	C2	H13	109.604	C6	C4	H9	121.930
H12	C2	H13	103.270

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

using model chemistry: PBEPBEultrafine/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	0.388
2	C	-0.397
3	C	-0.151
4	C	-0.151
5	C	-0.115
6	C	-0.115
7	O	-0.469
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.197
13	H	0.197

<r²>	189.242
(<r²>)^1/2	13.757

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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