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	hartrees
Energy at 0K	-307.129735
Energy at 298.15K	-307.136158
HF Energy	-307.129735
Nuclear repulsion energy	267.716400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	3085	1.05
2	A₁	3079	3047	14.97
3	A₁	2922	2892	11.42
4	A₁	1680	1663	228.39
5	A₁	1647	1630	24.59
6	A₁	1387	1373	26.30
7	A₁	1374	1359	2.94
8	A₁	1158	1146	7.64
9	A₁	937	927	6.65
10	A₁	873	864	10.88
11	A₁	758	750	1.15
12	A₁	493	488	2.96
13	A₂	1168	1156	0.00
14	A₂	966	956	0.00
15	A₂	721	714	0.00
16	A₂	346	342	0.00
17	B₁	2929	2899	7.05
18	B₁	981	971	0.01
19	B₁	911	902	27.21
20	B₁	832	824	33.47
21	B₁	553	547	29.30
22	B₁	301	297	2.80
23	B₁	124	122	0.46
24	B₂	3115	3083	26.50
25	B₂	3078	3046	19.14
26	B₂	1611	1594	3.45
27	B₂	1379	1364	31.66
28	B₂	1338	1324	0.58
29	B₂	1233	1221	21.33
30	B₂	1106	1095	10.78
31	B₂	976	966	8.75
32	B₂	561	555	1.65
33	B₂	439	434	12.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.118
C2	0.000	0.000	-1.825
C3	0.000	1.255	0.331
C4	0.000	-1.255	0.331
C5	0.000	1.258	-1.017
C6	0.000	-1.258	-1.017
O7	0.000	0.000	2.352
H8	0.000	2.183	0.911
H9	0.000	-2.183	0.911
H10	0.000	2.205	-1.569
H11	0.000	-2.205	-1.569
H12	0.869	0.000	-2.515
H13	-0.869	0.000	-2.515

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9425	1.4812	1.4812	2.4780	2.4780	1.2337	2.1924	2.1924	3.4759	3.4759	3.7354	3.7354
C2	2.9425		2.4946	2.4946	1.4951	1.4951	4.1761	3.4998	3.4998	2.2197	2.2197	1.1099	1.1099
C3	1.4812	2.4946		2.5101	1.3483	2.8520	2.3783	1.0940	3.4863	2.1246	3.9476	3.2298	3.2298
C4	1.4812	2.4946	2.5101		2.8520	1.3483	2.3783	3.4863	1.0940	3.9476	2.1246	3.2298	3.2298
C5	2.4780	1.4951	1.3483	2.8520		2.5163	3.5958	2.1383	3.9442	1.0961	3.5069	2.1406	2.1406
C6	2.4780	1.4951	2.8520	1.3483	2.5163		3.5958	3.9442	2.1383	3.5069	1.0961	2.1406	2.1406
O7	1.2337	4.1761	2.3783	2.3783	3.5958	3.5958		2.6151	2.6151	4.4982	4.4982	4.9436	4.9436
H8	2.1924	3.4998	1.0940	3.4863	2.1383	3.9442	2.6151		4.3653	2.4804	5.0402	4.1543	4.1543
H9	2.1924	3.4998	3.4863	1.0940	3.9442	2.1383	2.6151	4.3653		5.0402	2.4804	4.1543	4.1543
H10	3.4759	2.2197	2.1246	3.9476	1.0961	3.5069	4.4982	2.4804	5.0402		4.4100	2.5518	2.5518
H11	3.4759	2.2197	3.9476	2.1246	3.5069	1.0961	4.4982	5.0402	2.4804	4.4100		2.5518	2.5518
H12	3.7354	1.1099	3.2298	3.2298	2.1406	2.1406	4.9436	4.1543	4.1543	2.5518	2.5518		1.7381
H13	3.7354	1.1099	3.2298	3.2298	2.1406	2.1406	4.9436	4.1543	4.1543	2.5518	2.5518	1.7381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.209	C1	C3	H8	115.912
C1	C4	C6	122.209	C1	C4	H9	115.912
C2	C5	C3	122.565	C2	C5	H10	117.053
C2	C6	C4	122.565	C2	C6	H11	117.053
C3	C1	C4	115.846	C3	C1	O7	122.077
C3	C5	H10	120.381	C4	C1	O7	122.077
C4	C6	H11	120.381	C5	C2	C6	114.605
C5	C2	H12	109.636	C5	C2	H13	109.636
C5	C3	H8	121.879	C6	C2	H12	109.636
C6	C2	H13	109.636	C6	C4	H9	121.879
H12	C2	H13	103.067

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

using model chemistry: PBEPBEultrafine/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	0.247
2	C	-0.494
3	C	-0.237
4	C	-0.237
5	C	-0.144
6	C	-0.144
7	O	-0.303
8	H	0.201
9	H	0.201
10	H	0.204
11	H	0.204
12	H	0.251
13	H	0.251

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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