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	hartrees
Energy at 0K	-305.761407
Energy at 298.15K	-305.767837
HF Energy	-305.761407
Nuclear repulsion energy	269.524924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3089	0.01
2	A₁	3101	3055	4.52
3	A₁	2932	2888	1.67
4	A₁	1718	1692	300.29
5	A₁	1678	1653	16.68
6	A₁	1364	1344	0.44
7	A₁	1338	1318	46.55
8	A₁	1140	1123	5.88
9	A₁	940	926	5.97
10	A₁	899	886	17.16
11	A₁	785	773	0.30
12	A₁	496	488	3.40
13	A₂	1131	1114	0.00
14	A₂	969	955	0.00
15	A₂	723	712	0.00
16	A₂	349	343	0.00
17	B₁	2950	2906	0.14
18	B₁	982	967	0.03
19	B₁	895	882	35.39
20	B₁	825	813	27.14
21	B₁	544	536	31.08
22	B₁	301	296	4.69
23	B₁	122	120	0.51
24	B₂	3135	3088	6.23
25	B₂	3101	3054	9.75
26	B₂	1645	1620	4.42
27	B₂	1407	1386	40.15
28	B₂	1340	1320	1.19
29	B₂	1239	1220	14.29
30	B₂	1093	1077	5.16
31	B₂	985	970	7.92
32	B₂	567	558	1.39
33	B₂	439	432	13.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.101
C2	0.000	0.000	-1.806
C3	0.000	1.244	0.332
C4	0.000	-1.244	0.332
C5	0.000	1.246	-1.012
C6	0.000	-1.246	-1.012
O7	0.000	0.000	2.335
H8	0.000	2.171	0.918
H9	0.000	-2.171	0.918
H10	0.000	2.195	-1.564
H11	0.000	-2.195	-1.564
H12	0.868	0.000	-2.502
H13	-0.868	0.000	-2.502

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9076	1.4628	1.4628	2.4536	2.4536	1.2340	2.1784	2.1784	3.4530	3.4530	3.7060	3.7060
C2	2.9076		2.4742	2.4742	1.4774	1.4774	4.1416	3.4835	3.4835	2.2088	2.2088	1.1123	1.1123
C3	1.4628	2.4742		2.4887	1.3446	2.8302	2.3581	1.0961	3.4650	2.1214	3.9278	3.2145	3.2145
C4	1.4628	2.4742	2.4887		2.8302	1.3446	2.3581	3.4650	1.0961	3.9278	2.1214	3.2145	3.2145
C5	2.4536	1.4774	1.3446	2.8302		2.4920	3.5720	2.1406	3.9244	1.0980	3.4854	2.1270	2.1270
C6	2.4536	1.4774	2.8302	1.3446	2.4920		3.5720	3.9244	2.1406	3.4854	1.0980	2.1270	2.1270
O7	1.2340	4.1416	2.3581	2.3581	3.5720	3.5720		2.5924	2.5924	4.4748	4.4748	4.9142	4.9142
H8	2.1784	3.4835	1.0961	3.4650	2.1406	3.9244	2.5924		4.3415	2.4822	5.0224	4.1426	4.1426
H9	2.1784	3.4835	3.4650	1.0961	3.9244	2.1406	2.5924	4.3415		5.0224	2.4822	4.1426	4.1426
H10	3.4530	2.2088	2.1214	3.9278	1.0980	3.4854	4.4748	2.4822	5.0224		4.3909	2.5403	2.5403
H11	3.4530	2.2088	3.9278	2.1214	3.4854	1.0980	4.4748	5.0224	2.4822	4.3909		2.5403	2.5403
H12	3.7060	1.1123	3.2145	3.2145	2.1270	2.1270	4.9142	4.1426	4.1426	2.5403	2.5403		1.7364
H13	3.7060	1.1123	3.2145	3.2145	2.1270	2.1270	4.9142	4.1426	4.1426	2.5403	2.5403	1.7364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.787	C1	C3	H8	115.971
C1	C4	C6	121.787	C1	C4	H9	115.971
C2	C5	C3	122.434	C2	C5	H10	117.342
C2	C6	C4	122.434	C2	C6	H11	117.342
C3	C1	C4	116.567	C3	C1	O7	121.717
C3	C5	H10	120.224	C4	C1	O7	121.717
C4	C6	H11	120.224	C5	C2	C6	114.991
C5	C2	H12	109.628	C5	C2	H13	109.628
C5	C3	H8	122.242	C6	C2	H12	109.628
C6	C2	H13	109.628	C6	C4	H9	122.242
H12	C2	H13	102.619

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

using model chemistry: LSDA/6-31+G**

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	-0.161
2	C	-0.749
3	C	0.104
4	C	0.104
5	C	0.019
6	C	0.019
7	O	-0.462
8	H	0.171
9	H	0.171
10	H	0.170
11	H	0.170
12	H	0.221
13	H	0.221

<r²>	187.027
(<r²>)^1/2	13.676

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

using model chemistry: LSDA/6-31+G**

States and conformations

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