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	hartrees
Energy at 0K	-307.360127
Energy at 298.15K	-307.366629
HF Energy	-307.360127
Nuclear repulsion energy	268.572081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3085	0.52
2	A₁	3096	3048	13.47
3	A₁	2931	2886	12.71
4	A₁	1666	1640	205.03
5	A₁	1636	1611	109.84
6	A₁	1391	1370	5.77
7	A₁	1386	1365	21.21
8	A₁	1170	1152	7.61
9	A₁	948	933	7.23
10	A₁	870	856	10.17
11	A₁	759	747	2.29
12	A₁	499	491	3.14
13	A₂	1176	1158	0.00
14	A₂	988	973	0.00
15	A₂	730	719	0.00
16	A₂	352	346	0.00
17	B₁	2937	2892	4.99
18	B₁	1002	987	0.00
19	B₁	921	907	27.00
20	B₁	842	829	25.94
21	B₁	559	551	24.06
22	B₁	307	302	2.54
23	B₁	115	113	0.87
24	B₂	3131	3083	22.52
25	B₂	3095	3047	17.39
26	B₂	1608	1583	2.60
27	B₂	1386	1364	25.90
28	B₂	1347	1326	0.14
29	B₂	1246	1227	27.96
30	B₂	1116	1099	8.52
31	B₂	977	962	6.47
32	B₂	567	558	1.92
33	B₂	446	440	11.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.113
C2	0.000	0.000	-1.819
C3	0.000	1.253	0.330
C4	0.000	-1.253	0.330
C5	0.000	1.255	-1.013
C6	0.000	-1.255	-1.013
O7	0.000	0.000	2.344
H8	0.000	2.176	0.904
H9	0.000	-2.176	0.904
H10	0.000	2.195	-1.562
H11	0.000	-2.195	-1.562
H12	0.866	0.000	-2.503
H13	-0.866	0.000	-2.503

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9316	1.4774	1.4774	2.4684	2.4684	1.2316	2.1862	2.1862	3.4601	3.4601	3.7175	3.7175
C2	2.9316		2.4881	2.4881	1.4917	1.4917	4.1631	3.4858	3.4858	2.2101	2.2101	1.1032	1.1032
C3	1.4774	2.4881		2.5066	1.3432	2.8454	2.3720	1.0867	3.4772	2.1138	3.9336	3.2166	3.2166
C4	1.4774	2.4881	2.5066		2.8454	1.3432	2.3720	3.4772	1.0867	3.9336	2.1138	3.2166	3.2166
C5	2.4684	1.4917	1.3432	2.8454		2.5103	3.5840	2.1267	3.9305	1.0887	3.4937	2.1318	2.1318
C6	2.4684	1.4917	2.8454	1.3432	2.5103		3.5840	3.9305	2.1267	3.4937	1.0887	2.1318	2.1318
O7	1.2316	4.1631	2.3720	2.3720	3.5840	3.5840		2.6096	2.6096	4.4807	4.4807	4.9236	4.9236
H8	2.1862	3.4858	1.0867	3.4772	2.1267	3.9305	2.6096		4.3524	2.4661	5.0190	4.1342	4.1342
H9	2.1862	3.4858	3.4772	1.0867	3.9305	2.1267	2.6096	4.3524		5.0190	2.4661	4.1342	4.1342
H10	3.4601	2.2101	2.1138	3.9336	1.0887	3.4937	4.4807	2.4661	5.0190		4.3903	2.5403	2.5403
H11	3.4601	2.2101	3.9336	2.1138	3.4937	1.0887	4.4807	5.0190	2.4661	4.3903		2.5403	2.5403
H12	3.7175	1.1032	3.2166	3.2166	2.1318	2.1318	4.9236	4.1342	4.1342	2.5403	2.5403		1.7315
H13	3.7175	1.1032	3.2166	3.2166	2.1318	2.1318	4.9236	4.1342	4.1342	2.5403	2.5403	1.7315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.048	C1	C3	H8	116.165
C1	C4	C6	122.048	C1	C4	H9	116.165
C2	C5	C3	122.634	C2	C5	H10	116.995
C2	C6	C4	122.634	C2	C6	H11	116.995
C3	C1	C4	116.060	C3	C1	O7	121.970
C3	C5	H10	120.371	C4	C1	O7	121.970
C4	C6	H11	120.371	C5	C2	C6	114.577
C5	C2	H12	109.568	C5	C2	H13	109.568
C5	C3	H8	121.788	C6	C2	H12	109.568
C6	C2	H13	109.568	C6	C4	H9	121.788
H12	C2	H13	103.401

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

using model chemistry: B97D3/aug-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	0.906
2	C	0.258
3	C	-0.450
4	C	-0.450
5	C	-0.422
6	C	-0.422
7	O	-0.931
8	H	0.377
9	H	0.377
10	H	0.218
11	H	0.218
12	H	0.160
13	H	0.160

<r²>	188.294
(<r²>)^1/2	13.722

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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