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	hartrees
Energy at 0K	-307.357637
Energy at 298.15K	-307.364277
HF Energy	-307.357637
Nuclear repulsion energy	268.891181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3083	0.03
2	A₁	3206	3054	7.57
3	A₁	3040	2896	7.93
4	A₁	1798	1712	400.92
5	A₁	1737	1655	3.88
6	A₁	1439	1371	16.01
7	A₁	1427	1359	10.73
8	A₁	1208	1150	7.89
9	A₁	969	923	5.62
10	A₁	896	853	10.75
11	A₁	782	745	2.93
12	A₁	509	485	3.02
13	A₂	1222	1164	0.00
14	A₂	1025	976	0.00
15	A₂	757	721	0.00
16	A₂	367	350	0.00
17	B₁	3067	2922	3.80
18	B₁	1037	988	0.81
19	B₁	950	905	34.53
20	B₁	854	814	40.51
21	B₁	576	548	26.29
22	B₁	305	290	3.46
23	B₁	122	116	0.88
24	B₂	3235	3081	15.63
25	B₂	3205	3053	11.71
26	B₂	1705	1624	1.84
27	B₂	1443	1375	35.87
28	B₂	1400	1334	2.25
29	B₂	1290	1229	30.18
30	B₂	1161	1106	8.89
31	B₂	1009	961	6.69
32	B₂	581	553	1.16
33	B₂	459	437	14.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.118
C2	0.000	0.000	-1.825
C3	0.000	1.259	0.330
C4	0.000	-1.259	0.330
C5	0.000	1.256	-1.009
C6	0.000	-1.256	-1.009
O7	0.000	0.000	2.337
H8	0.000	2.180	0.905
H9	0.000	-2.180	0.905
H10	0.000	2.195	-1.559
H11	0.000	-2.195	-1.559
H12	0.871	0.000	-2.494
H13	-0.871	0.000	-2.494

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9422	1.4852	1.4852	2.4702	2.4702	1.2192	2.1905	2.1905	3.4619	3.4619	3.7156	3.7156
C2	2.9422		2.4952	2.4952	1.4974	1.4974	4.1614	3.4934	3.4934	2.2113	2.2113	1.0990	1.0990
C3	1.4852	2.4952		2.5180	1.3391	2.8494	2.3693	1.0860	3.4869	2.1082	3.9370	3.2124	3.2124
C4	1.4852	2.4952	2.5180		2.8494	1.3391	2.3693	3.4869	1.0860	3.9370	2.1082	3.2124	3.2124
C5	2.4702	1.4974	1.3391	2.8494		2.5122	3.5742	2.1257	3.9335	1.0883	3.4949	2.1312	2.1312
C6	2.4702	1.4974	2.8494	1.3391	2.5122		3.5742	3.9335	2.1257	3.4949	1.0883	2.1312	2.1312
O7	1.2192	4.1614	2.3693	2.3693	3.5742	3.5742		2.6083	2.6083	4.4720	4.4720	4.9092	4.9092
H8	2.1905	3.4934	1.0860	3.4869	2.1257	3.9335	2.6083		4.3603	2.4642	5.0216	4.1314	4.1314
H9	2.1905	3.4934	3.4869	1.0860	3.9335	2.1257	2.6083	4.3603		5.0216	2.4642	4.1314	4.1314
H10	3.4619	2.2113	2.1082	3.9370	1.0883	3.4949	4.4720	2.4642	5.0216		4.3906	2.5403	2.5403
H11	3.4619	2.2113	3.9370	2.1082	3.4949	1.0883	4.4720	5.0216	2.4642	4.3906		2.5403	2.5403
H12	3.7156	1.0990	3.2124	3.2124	2.1312	2.1312	4.9092	4.1314	4.1314	2.5403	2.5403		1.7426
H13	3.7156	1.0990	3.2124	3.2124	2.1312	2.1312	4.9092	4.1314	4.1314	2.5403	2.5403	1.7426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.916	C1	C3	H8	115.972
C1	C4	C6	121.916	C1	C4	H9	115.972
C2	C5	C3	123.106	C2	C5	H10	116.674
C2	C6	C4	123.106	C2	C6	H11	116.674
C3	C1	C4	115.920	C3	C1	O7	122.040
C3	C5	H10	120.220	C4	C1	O7	122.040
C4	C6	H11	120.220	C5	C2	C6	114.036
C5	C2	H12	109.378	C5	C2	H13	109.378
C5	C3	H8	122.112	C6	C2	H12	109.378
C6	C2	H13	109.378	C6	C4	H9	122.112
H12	C2	H13	104.893

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.143
2	C	-0.611
3	C	0.109
4	C	0.109
5	C	-0.015
6	C	-0.015
7	O	-0.490
8	H	0.172
9	H	0.172
10	H	0.166
11	H	0.166
12	H	0.190
13	H	0.190

<r²>	187.768
(<r²>)^1/2	13.703

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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