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	hartrees
Energy at 0K	-307.441577
Energy at 298.15K	-307.448071
HF Energy	-307.441577
Nuclear repulsion energy	267.537527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	3097	0.68
2	A₁	3069	3060	12.62
3	A₁	2906	2897	11.68
4	A₁	1646	1641	164.50
5	A₁	1618	1613	89.73
6	A₁	1389	1385	20.80
7	A₁	1382	1378	3.57
8	A₁	1166	1163	7.65
9	A₁	942	939	7.56
10	A₁	854	851	9.09
11	A₁	745	743	2.35
12	A₁	496	495	3.14
13	A₂	1168	1164	0.00
14	A₂	986	983	0.00
15	A₂	730	728	0.00
16	A₂	354	353	0.00
17	B₁	2903	2894	6.65
18	B₁	1001	998	0.00
19	B₁	921	918	24.17
20	B₁	838	836	26.68
21	B₁	561	559	22.32
22	B₁	311	310	2.48
23	B₁	123	123	0.81
24	B₂	3105	3096	21.99
25	B₂	3068	3059	17.04
26	B₂	1589	1585	2.77
27	B₂	1371	1367	24.14
28	B₂	1332	1328	0.10
29	B₂	1233	1229	26.27
30	B₂	1112	1108	12.01
31	B₂	963	960	6.92
32	B₂	564	562	2.07
33	B₂	443	441	11.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.117
C2	0.000	0.000	-1.828
C3	0.000	1.258	0.331
C4	0.000	-1.258	0.331
C5	0.000	1.262	-1.015
C6	0.000	-1.262	-1.015
O7	0.000	0.000	2.353
H8	0.000	2.182	0.908
H9	0.000	-2.182	0.908
H10	0.000	2.203	-1.565
H11	0.000	-2.203	-1.565
H12	0.868	0.000	-2.513
H13	-0.868	0.000	-2.513

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9448	1.4838	1.4838	2.4774	2.4774	1.2364	2.1916	2.1916	3.4712	3.4712	3.7323	3.7323
C2	2.9448		2.4989	2.4989	1.5006	1.5006	4.1812	3.4992	3.4992	2.2190	2.2190	1.1056	1.1056
C3	1.4838	2.4989		2.5170	1.3462	2.8571	2.3819	1.0886	3.4882	2.1186	3.9472	3.2289	3.2289
C4	1.4838	2.4989	2.5170		2.8571	1.3462	2.3819	3.4882	1.0886	3.9472	2.1186	3.2289	3.2289
C5	2.4774	1.5006	1.3462	2.8571		2.5231	3.5971	2.1320	3.9439	1.0907	3.5084	2.1420	2.1420
C6	2.4774	1.5006	2.8571	1.3462	2.5231		3.5971	3.9439	2.1320	3.5084	1.0907	2.1420	2.1420
O7	1.2364	4.1812	2.3819	2.3819	3.5971	3.5971		2.6169	2.6169	4.4955	4.4955	4.9432	4.9432
H8	2.1916	3.4992	1.0886	3.4882	2.1320	3.9439	2.6169		4.3632	2.4733	5.0344	4.1493	4.1493
H9	2.1916	3.4992	3.4882	1.0886	3.9439	2.1320	2.6169	4.3632		5.0344	2.4733	4.1493	4.1493
H10	3.4712	2.2190	2.1186	3.9472	1.0907	3.5084	4.4955	2.4733	5.0344		4.4068	2.5508	2.5508
H11	3.4712	2.2190	3.9472	2.1186	3.5084	1.0907	4.4955	5.0344	2.4733	4.4068		2.5508	2.5508
H12	3.7323	1.1056	3.2289	3.2289	2.1420	2.1420	4.9432	4.1493	4.1493	2.5508	2.5508		1.7351
H13	3.7323	1.1056	3.2289	3.2289	2.1420	2.1420	4.9432	4.1493	4.1493	2.5508	2.5508	1.7351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.116	C1	C3	H8	116.005
C1	C4	C6	122.116	C1	C4	H9	116.005
C2	C5	C3	122.656	C2	C5	H10	116.932
C2	C6	C4	122.656	C2	C6	H11	116.932
C3	C1	C4	116.029	C3	C1	O7	121.985
C3	C5	H10	120.412	C4	C1	O7	121.985
C4	C6	H11	120.412	C5	C2	C6	114.426
C5	C2	H12	109.613	C5	C2	H13	109.613
C5	C3	H8	121.878	C6	C2	H12	109.613
C6	C2	H13	109.613	C6	C4	H9	121.878
H12	C2	H13	103.387

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

using model chemistry: BLYP/cc-pVTZ

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	0.210
2	C	-0.096
3	C	-0.137
4	C	-0.137
5	C	-0.083
6	C	-0.083
7	O	-0.292
8	H	0.104
9	H	0.104
10	H	0.107
11	H	0.107
12	H	0.098
13	H	0.098

<r²>	189.656
(<r²>)^1/2	13.772

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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