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	hartrees
Energy at 0K	-307.567669
Energy at 298.15K	-307.574315
HF Energy	-307.567669
Nuclear repulsion energy	269.489943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3069	0.25
2	A₁	3153	3036	8.37
3	A₁	2987	2875	9.52
4	A₁	1728	1663	305.90
5	A₁	1692	1629	24.20
6	A₁	1430	1376	17.08
7	A₁	1422	1369	8.48
8	A₁	1196	1152	7.82
9	A₁	969	933	6.64
10	A₁	884	851	9.75
11	A₁	773	744	2.46
12	A₁	509	490	3.28
13	A₂	1207	1161	0.00
14	A₂	1024	985	0.00
15	A₂	756	728	0.00
16	A₂	367	354	0.00
17	B₁	2992	2880	4.66
18	B₁	1040	1001	0.11
19	B₁	951	915	29.11
20	B₁	867	835	30.28
21	B₁	580	558	23.74
22	B₁	323	311	2.67
23	B₁	127	122	1.01
24	B₂	3187	3068	14.76
25	B₂	3153	3035	12.42
26	B₂	1657	1595	2.60
27	B₂	1422	1368	29.30
28	B₂	1381	1329	0.21
29	B₂	1277	1229	30.03
30	B₂	1145	1102	9.61
31	B₂	995	958	6.32
32	B₂	580	558	1.48
33	B₂	457	440	13.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.116
C2	0.000	0.000	-1.820
C3	0.000	1.255	0.328
C4	0.000	-1.255	0.328
C5	0.000	1.254	-1.007
C6	0.000	-1.254	-1.007
O7	0.000	0.000	2.332
H8	0.000	2.172	0.902
H9	0.000	-2.172	0.902
H10	0.000	2.189	-1.556
H11	0.000	-2.189	-1.556
H12	0.867	0.000	-2.492
H13	-0.867	0.000	-2.492

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9360	1.4816	1.4816	2.4657	2.4657	1.2160	2.1826	2.1826	3.4546	3.4546	3.7108	3.7108
C2	2.9360		2.4874	2.4874	1.4943	1.4943	4.1520	3.4826	3.4826	2.2052	2.2052	1.0969	1.0969
C3	1.4816	2.4874		2.5092	1.3349	2.8415	2.3644	1.0824	3.4745	2.1032	3.9256	3.2059	3.2059
C4	1.4816	2.4874	2.5092		2.8415	1.3349	2.3644	3.4745	1.0824	3.9256	2.1032	3.2059	3.2059
C5	2.4657	1.4943	1.3349	2.8415		2.5077	3.5667	2.1186	3.9220	1.0848	3.4867	2.1282	2.1282
C6	2.4657	1.4943	2.8415	1.3349	2.5077		3.5667	3.9220	2.1186	3.4867	1.0848	2.1282	2.1282
O7	1.2160	4.1520	2.3644	2.3644	3.5667	3.5667		2.6004	2.6004	4.4622	4.4622	4.9014	4.9014
H8	2.1826	3.4826	1.0824	3.4745	2.1186	3.9220	2.6004		4.3442	2.4585	5.0066	4.1220	4.1220
H9	2.1826	3.4826	3.4745	1.0824	3.9220	2.1186	2.6004	4.3442		5.0066	2.4585	4.1220	4.1220
H10	3.4546	2.2052	2.1032	3.9256	1.0848	3.4867	4.4622	2.4585	5.0066		4.3787	2.5339	2.5339
H11	3.4546	2.2052	3.9256	2.1032	3.4867	1.0848	4.4622	5.0066	2.4585	4.3787		2.5339	2.5339
H12	3.7108	1.0969	3.2059	3.2059	2.1282	2.1282	4.9014	4.1220	4.1220	2.5339	2.5339		1.7337
H13	3.7108	1.0969	3.2059	3.2059	2.1282	2.1282	4.9014	4.1220	4.1220	2.5339	2.5339	1.7337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.105	C1	C3	H8	115.816
C1	C4	C6	122.105	C1	C4	H9	115.816
C2	C5	C3	122.991	C2	C5	H10	116.626
C2	C6	C4	122.991	C2	C6	H11	116.626
C3	C1	C4	115.725	C3	C1	O7	122.138
C3	C5	H10	120.383	C4	C1	O7	122.138
C4	C6	H11	120.383	C5	C2	C6	114.083
C5	C2	H12	109.473	C5	C2	H13	109.473
C5	C3	H8	122.079	C6	C2	H12	109.473
C6	C2	H13	109.473	C6	C4	H9	122.079
H12	C2	H13	104.419

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

using model chemistry: B3LYP/Def2TZVPP

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	0.220
2	C	0.006
3	C	-0.151
4	C	-0.151
5	C	-0.142
6	C	-0.142
7	O	-0.314
8	H	0.127
9	H	0.127
10	H	0.126
11	H	0.126
12	H	0.083
13	H	0.083

<r²>	187.196
(<r²>)^1/2	13.682

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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