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	hartrees
Energy at 0K	-307.069386
Energy at 298.15K	-307.075801
HF Energy	-307.069386
Nuclear repulsion energy	267.206942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3095	0.57
2	A₁	3100	3057	8.60
3	A₁	2932	2892	9.37
4	A₁	1696	1673	218.14
5	A₁	1657	1635	8.07
6	A₁	1381	1362	15.10
7	A₁	1373	1354	7.66
8	A₁	1156	1141	4.88
9	A₁	934	921	5.90
10	A₁	875	863	10.32
11	A₁	761	750	0.76
12	A₁	491	485	2.82
13	A₂	1153	1138	0.00
14	A₂	970	957	0.00
15	A₂	723	713	0.00
16	A₂	345	340	0.00
17	B₁	2947	2907	5.46
18	B₁	984	971	0.00
19	B₁	912	900	19.16
20	B₁	827	816	29.76
21	B₁	552	545	21.03
22	B₁	302	298	3.61
23	B₁	127	125	0.49
24	B₂	3137	3094	18.36
25	B₂	3099	3056	16.73
26	B₂	1621	1599	2.96
27	B₂	1382	1363	31.97
28	B₂	1336	1318	1.23
29	B₂	1234	1217	23.37
30	B₂	1105	1089	8.32
31	B₂	976	963	6.30
32	B₂	560	552	1.26
33	B₂	436	430	12.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.118
C2	0.000	0.000	-1.828
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	2.185	0.913
H9	0.000	-2.185	0.913
H10	0.000	2.207	-1.573
H11	0.000	-2.207	-1.573
H12	0.871	0.000	-2.518
H13	-0.871	0.000	-2.518

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9458	1.4825	1.4825	2.4809	2.4809	1.2394	2.1950	2.1950	3.4798	3.4798	3.7388	3.7388
C2	2.9458		2.4999	2.4999	1.4975	1.4975	4.1852	3.5054	3.5054	2.2216	2.2216	1.1110	1.1110
C3	1.4825	2.4999		2.5150	1.3518	2.8577	2.3834	1.0944	3.4915	2.1288	3.9538	3.2352	3.2352
C4	1.4825	2.4999	2.5150		2.8577	1.3518	2.3834	3.4915	1.0944	3.9538	2.1288	3.2352	3.2352
C5	2.4809	1.4975	1.3518	2.8577		2.5206	3.6039	2.1421	3.9504	1.0966	3.5110	2.1432	2.1432
C6	2.4809	1.4975	2.8577	1.3518	2.5206		3.6039	3.9504	2.1421	3.5110	1.0966	2.1432	2.1432
O7	1.2394	4.1852	2.3834	2.3834	3.6039	3.6039		2.6196	2.6196	4.5072	4.5072	4.9525	4.9525
H8	2.1950	3.5054	1.0944	3.4915	2.1421	3.9504	2.6196		4.3708	2.4857	5.0468	4.1600	4.1600
H9	2.1950	3.5054	3.4915	1.0944	3.9504	2.1421	2.6196	4.3708		5.0468	2.4857	4.1600	4.1600
H10	3.4798	2.2216	2.1288	3.9538	1.0966	3.5110	4.5072	2.4857	5.0468		4.4137	2.5538	2.5538
H11	3.4798	2.2216	3.9538	2.1288	3.5110	1.0966	4.5072	5.0468	2.4857	4.4137		2.5538	2.5538
H12	3.7388	1.1110	3.2352	3.2352	2.1432	2.1432	4.9525	4.1600	4.1600	2.5538	2.5538		1.7412
H13	3.7388	1.1110	3.2352	3.2352	2.1432	2.1432	4.9525	4.1600	4.1600	2.5538	2.5538	1.7412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.097	C1	C3	H8	116.001
C1	C4	C6	122.097	C1	C4	H9	116.001
C2	C5	C3	122.574	C2	C5	H10	116.987
C2	C6	C4	122.574	C2	C6	H11	116.987
C3	C1	C4	116.040	C3	C1	O7	121.980
C3	C5	H10	120.438	C4	C1	O7	121.980
C4	C6	H11	120.438	C5	C2	C6	114.617
C5	C2	H12	109.606	C5	C2	H13	109.606
C5	C3	H8	121.902	C6	C2	H12	109.606
C6	C2	H13	109.606	C6	C4	H9	121.902
H12	C2	H13	103.183

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

using model chemistry: PBEPBE/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	0.363
2	C	-0.300
3	C	-0.098
4	C	-0.098
5	C	-0.088
6	C	-0.088
7	O	-0.467
8	H	0.113
9	H	0.113
10	H	0.115
11	H	0.115
12	H	0.160
13	H	0.160

<r²>	189.175
(<r²>)^1/2	13.754

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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