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	hartrees
Energy at 0K	-301.700499
Energy at 298.15K	-301.707177
HF Energy	-301.700499
Nuclear repulsion energy	267.460604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3732	3047	4.00
2	A₁	3699	3021	40.09
3	A₁	3573	2917	0.23
4	A₁	2096	1711	70.49
5	A₁	2033	1660	3.74
6	A₁	1799	1469	0.42
7	A₁	1652	1349	0.97
8	A₁	1382	1128	1.36
9	A₁	1075	878	0.26
10	A₁	1019	832	0.89
11	A₁	855	698	0.85
12	A₁	546	446	0.51
13	A₂	1433	1170	0.00
14	A₂	1220	996	0.00
15	A₂	869	710	0.00
16	A₂	435	355	0.00
17	B₁	3668	2995	0.03
18	B₁	1231	1005	0.23
19	B₁	1149	938	3.39
20	B₁	953	778	26.22
21	B₁	661	540	5.17
22	B₁	337	275	1.14
23	B₁	107	87	0.57
24	B₂	3730	3046	0.31
25	B₂	3697	3019	0.47
26	B₂	2036	1662	0.28
27	B₂	1671	1364	1.39
28	B₂	1628	1329	14.05
29	B₂	1440	1176	41.58
30	B₂	1318	1076	6.46
31	B₂	1156	944	1.89
32	B₂	657	536	0.00
33	B₂	484	395	10.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.127
C2	0.000	0.000	-1.837
C3	0.000	1.273	0.315
C4	0.000	-1.273	0.315
C5	0.000	1.268	-0.999
C6	0.000	-1.268	-0.999
O7	0.000	0.000	2.354
H8	0.000	2.199	0.877
H9	0.000	-2.199	0.877
H10	0.000	2.199	-1.557
H11	0.000	-2.199	-1.557
H12	0.872	0.000	-2.495
H13	-0.872	0.000	-2.495

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9645	1.5106	1.5106	2.4757	2.4757	1.2265	2.2129	2.2129	3.4697	3.4697	3.7259	3.7259
C2	2.9645		2.5006	2.5006	1.5203	1.5203	4.1910	3.4931	3.4931	2.2169	2.2169	1.0925	1.0925
C3	1.5106	2.5006		2.5470	1.3137	2.8611	2.4040	1.0827	3.5175	2.0876	3.9446	3.2059	3.2059
C4	1.5106	2.5006	2.5470		2.8611	1.3137	2.4040	3.5175	1.0827	3.9446	2.0876	3.2059	3.2059
C5	2.4757	1.5203	1.3137	2.8611		2.5365	3.5846	2.0940	3.9420	1.0851	3.5119	2.1466	2.1466
C6	2.4757	1.5203	2.8611	1.3137	2.5365		3.5846	3.9420	2.0940	3.5119	1.0851	2.1466	2.1466
O7	1.2265	4.1910	2.4040	2.4040	3.5846	3.5846		2.6486	2.6486	4.4862	4.4862	4.9267	4.9267
H8	2.2129	3.4931	1.0827	3.5175	2.0940	3.9420	2.6486		4.3975	2.4335	5.0262	4.1190	4.1190
H9	2.2129	3.4931	3.5175	1.0827	3.9420	2.0940	2.6486	4.3975		5.0262	2.4335	4.1190	4.1190
H10	3.4697	2.2169	2.0876	3.9446	1.0851	3.5119	4.4862	2.4335	5.0262		4.3982	2.5452	2.5452
H11	3.4697	2.2169	3.9446	2.0876	3.5119	1.0851	4.4862	5.0262	2.4335	4.3982		2.5452	2.5452
H12	3.7259	1.0925	3.2059	3.2059	2.1466	2.1466	4.9267	4.1190	4.1190	2.5452	2.5452		1.7446
H13	3.7259	1.0925	3.2059	3.2059	2.1466	2.1466	4.9267	4.1190	4.1190	2.5452	2.5452	1.7446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.312	C1	C3	H8	116.172
C1	C4	C6	122.312	C1	C4	H9	116.172
C2	C5	C3	123.692	C2	C5	H10	115.613
C2	C6	C4	123.692	C2	C6	H11	115.613
C3	C1	C4	114.920	C3	C1	O7	122.540
C3	C5	H10	120.694	C4	C1	O7	122.540
C4	C6	H11	120.694	C5	C2	C6	113.070
C5	C2	H12	109.391	C5	C2	H13	109.391
C5	C3	H8	121.515	C6	C2	H12	109.391
C6	C2	H13	109.391	C6	C4	H9	121.515
H12	C2	H13	105.961

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

using model chemistry: HF/STO-3G

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	0.188
2	C	-0.117
3	C	-0.093
4	C	-0.093
5	C	-0.042
6	C	-0.042
7	O	-0.226
8	H	0.071
9	H	0.071
10	H	0.067
11	H	0.067
12	H	0.075
13	H	0.075

<r²>	187.841
(<r²>)^1/2	13.706

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

using model chemistry: HF/STO-3G

States and conformations

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