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	hartrees
Energy at 0K	-307.331292
Energy at 298.15K	-307.337722
HF Energy	-307.331292
Nuclear repulsion energy	266.365893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	3097	0.98
2	A₁	3082	3058	12.12
3	A₁	2912	2889	15.07
4	A₁	1669	1656	189.81
5	A₁	1637	1624	28.97
6	A₁	1402	1391	14.70
7	A₁	1382	1371	1.17
8	A₁	1165	1156	5.37
9	A₁	935	928	6.67
10	A₁	857	850	7.62
11	A₁	748	742	1.31
12	A₁	493	489	2.82
13	A₂	1163	1154	0.00
14	A₂	974	967	0.00
15	A₂	726	720	0.00
16	A₂	348	346	0.00
17	B₁	2917	2894	10.77
18	B₁	990	983	0.01
19	B₁	924	917	15.14
20	B₁	828	822	28.07
21	B₁	560	555	15.64
22	B₁	305	303	3.47
23	B₁	129	128	0.65
24	B₂	3119	3095	26.48
25	B₂	3081	3057	20.88
26	B₂	1603	1591	2.33
27	B₂	1373	1363	26.26
28	B₂	1335	1324	0.52
29	B₂	1234	1224	28.01
30	B₂	1110	1102	11.64
31	B₂	964	957	5.60
32	B₂	560	556	1.53
33	B₂	438	435	12.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.121
C2	0.000	0.000	-1.836
C3	0.000	1.263	0.333
C4	0.000	-1.263	0.333
C5	0.000	1.267	-1.020
C6	0.000	-1.267	-1.020
O7	0.000	0.000	2.364
H8	0.000	2.190	0.913
H9	0.000	-2.190	0.913
H10	0.000	2.212	-1.574
H11	0.000	-2.212	-1.574
H12	0.871	0.000	-2.525
H13	-0.871	0.000	-2.525

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9576	1.4890	1.4890	2.4881	2.4881	1.2428	2.1995	2.1995	3.4864	3.4864	3.7485	3.7485
C2	2.9576		2.5105	2.5105	1.5069	1.5069	4.2003	3.5152	3.5152	2.2279	2.2279	1.1105	1.1105
C3	1.4890	2.5105		2.5266	1.3533	2.8693	2.3917	1.0932	3.5014	2.1296	3.9642	3.2437	3.2437
C4	1.4890	2.5105	2.5266		2.8693	1.3533	2.3917	3.5014	1.0932	3.9642	2.1296	3.2437	3.2437
C5	2.4881	1.5069	1.3533	2.8693		2.5336	3.6135	2.1427	3.9607	1.0955	3.5228	2.1511	2.1511
C6	2.4881	1.5069	2.8693	1.3533	2.5336		3.6135	3.9607	2.1427	3.5228	1.0955	2.1511	2.1511
O7	1.2428	4.2003	2.3917	2.3917	3.6135	3.6135		2.6264	2.6264	4.5163	4.5163	4.9656	4.9656
H8	2.1995	3.5152	1.0932	3.5014	2.1427	3.9607	2.6264		4.3793	2.4871	5.0560	4.1684	4.1684
H9	2.1995	3.5152	3.5014	1.0932	3.9607	2.1427	2.6264	4.3793		5.0560	2.4871	4.1684	4.1684
H10	3.4864	2.2279	2.1296	3.9642	1.0955	3.5228	4.5163	2.4871	5.0560		4.4247	2.5610	2.5610
H11	3.4864	2.2279	3.9642	2.1296	3.5228	1.0955	4.5163	5.0560	2.4871	4.4247		2.5610	2.5610
H12	3.7485	1.1105	3.2437	3.2437	2.1511	2.1511	4.9656	4.1684	4.1684	2.5610	2.5610		1.7430
H13	3.7485	1.1105	3.2437	3.2437	2.1511	2.1511	4.9656	4.1684	4.1684	2.5610	2.5610	1.7430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.107	C1	C3	H8	115.967
C1	C4	C6	122.107	C1	C4	H9	115.967
C2	C5	C3	122.644	C2	C5	H10	116.881
C2	C6	C4	122.644	C2	C6	H11	116.881
C3	C1	C4	116.083	C3	C1	O7	121.959
C3	C5	H10	120.476	C4	C1	O7	121.959
C4	C6	H11	120.476	C5	C2	C6	114.416
C5	C2	H12	109.613	C5	C2	H13	109.613
C5	C3	H8	121.926	C6	C2	H12	109.613
C6	C2	H13	109.613	C6	C4	H9	121.926
H12	C2	H13	103.401

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

using model chemistry: BLYP/6-31G**

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	0.375
2	C	-0.227
3	C	-0.062
4	C	-0.062
5	C	-0.053
6	C	-0.053
7	O	-0.474
8	H	0.075
9	H	0.075
10	H	0.078
11	H	0.078
12	H	0.125
13	H	0.125

<r²>	190.442
(<r²>)^1/2	13.800

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

using model chemistry: BLYP/6-31G**

States and conformations

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