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	hartrees
Energy at 0K	-307.431300
Energy at 298.15K	-307.437949
HF Energy	-307.431300
Nuclear repulsion energy	269.931664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3072	0.26
2	A₁	3158	3036	7.62
3	A₁	2996	2881	7.67
4	A₁	1749	1681	309.37
5	A₁	1706	1640	6.39
6	A₁	1418	1364	3.01
7	A₁	1412	1358	25.57
8	A₁	1189	1143	7.33
9	A₁	967	930	6.31
10	A₁	894	859	11.21
11	A₁	779	749	1.85
12	A₁	505	486	3.05
13	A₂	1199	1153	0.00
14	A₂	1022	983	0.00
15	A₂	754	725	0.00
16	A₂	364	350	0.00
17	B₁	3007	2892	3.85
18	B₁	1038	998	0.01
19	B₁	945	908	31.30
20	B₁	867	834	28.78
21	B₁	574	552	24.38
22	B₁	321	308	2.85
23	B₁	125	120	0.87
24	B₂	3194	3071	13.56
25	B₂	3157	3036	12.39
26	B₂	1669	1604	3.00
27	B₂	1425	1371	34.00
28	B₂	1380	1327	0.74
29	B₂	1275	1226	26.97
30	B₂	1138	1095	7.75
31	B₂	1000	962	6.49
32	B₂	577	555	1.17
33	B₂	454	436	13.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.108
C2	0.000	0.000	-1.810
C3	0.000	1.250	0.329
C4	0.000	-1.250	0.329
C5	0.000	1.250	-1.006
C6	0.000	-1.250	-1.006
O7	0.000	0.000	2.328
H8	0.000	2.169	0.902
H9	0.000	-2.169	0.902
H10	0.000	2.188	-1.552
H11	0.000	-2.188	-1.552
H12	0.864	0.000	-2.491
H13	-0.864	0.000	-2.491

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9180	1.4725	1.4725	2.4553	2.4553	1.2200	2.1786	2.1786	3.4440	3.4440	3.7005	3.7005
C2	2.9180		2.4773	2.4773	1.4863	1.4863	4.1380	3.4728	3.4728	2.2028	2.2028	1.0994	1.0994
C3	1.4725	2.4773		2.4991	1.3345	2.8332	2.3573	1.0834	3.4661	2.1020	3.9182	3.2025	3.2025
C4	1.4725	2.4773	2.4991		2.8332	1.3345	2.3573	3.4661	1.0834	3.9182	2.1020	3.2025	3.2025
C5	2.4553	1.4863	1.3345	2.8332		2.4993	3.5600	2.1176	3.9148	1.0855	3.4804	2.1242	2.1242
C6	2.4553	1.4863	2.8332	1.3345	2.4993		3.5600	3.9148	2.1176	3.4804	1.0855	2.1242	2.1242
O7	1.2200	4.1380	2.3573	2.3573	3.5600	3.5600		2.5955	2.5955	4.4542	4.4542	4.8951	4.8951
H8	2.1786	3.4728	1.0834	3.4661	2.1176	3.9148	2.5955		4.3377	2.4543	5.0002	4.1182	4.1182
H9	2.1786	3.4728	3.4661	1.0834	3.9148	2.1176	2.5955	4.3377		5.0002	2.4543	4.1182	4.1182
H10	3.4440	2.2028	2.1020	3.9182	1.0855	3.4804	4.4542	2.4543	5.0002		4.3752	2.5322	2.5322
H11	3.4440	2.2028	3.9182	2.1020	3.4804	1.0855	4.4542	5.0002	2.4543	4.3752		2.5322	2.5322
H12	3.7005	1.0994	3.2025	3.2025	2.1242	2.1242	4.8951	4.1182	4.1182	2.5322	2.5322		1.7274
H13	3.7005	1.0994	3.2025	3.2025	2.1242	2.1242	4.8951	4.1182	4.1182	2.5322	2.5322	1.7274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.945	C1	C3	H8	116.116
C1	C4	C6	121.945	C1	C4	H9	116.116
C2	C5	C3	122.770	C2	C5	H10	116.997
C2	C6	C4	122.770	C2	C6	H11	116.997
C3	C1	C4	116.121	C3	C1	O7	121.940
C3	C5	H10	120.234	C4	C1	O7	121.940
C4	C6	H11	120.234	C5	C2	C6	114.450
C5	C2	H12	109.570	C5	C2	H13	109.570
C5	C3	H8	121.939	C6	C2	H12	109.570
C6	C2	H13	109.570	C6	C4	H9	121.939
H12	C2	H13	103.549

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

using model chemistry: B3PW91/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	0.238
2	C	-0.069
3	C	-0.156
4	C	-0.156
5	C	-0.122
6	C	-0.122
7	O	-0.316
8	H	0.125
9	H	0.125
10	H	0.124
11	H	0.124
12	H	0.103
13	H	0.103

<r²>	186.212
(<r²>)^1/2	13.646

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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